Chemical Properties of (2E,4E,10E)-11-(Benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)undeca-2,4,10-trien-1-one (CAS 88660-11-1)

InChI

InChI=1S/C23H29NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h4,6,8-9,12-15,18H,1-3,5,7,10-11,16-17,19H2/b6-4+,12-8+,13-9+

InChI Key

BADLEYLQAILHPV-AZMZBSBOSA-N

Formula

C23H29NO3

SMILES

O=C(C=CC=CCCCCC=Cc1ccc2c(c1)OCO2)N1CCCCC1

Molecular Weight¹

367.48

CAS

88660-11-1

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.8247		Relay (... Calculated Property
ΔfG°	153.16	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-378.71	kJ/mol	Relay (... Calculated Property
ΔvapH°	119.64	kJ/mol	Relay (... Calculated Property
IE	7.60	eV	Relay (... Calculated Property
log10WS	-5.57		Relay (... Calculated Property
logPoct/wat	5.114		Crippen Calculated Property
McVol	299.840	ml/mol	McGowan Calculated Property
Pc	1112.07	kPa	Relay (... Calculated Property ⚠️
Inp	[3018.80; 3018.80]
Inp	3018.80		NIST
Inp	3018.80		NIST
Tboil	703.11	K	Relay (... Calculated Property
Tc	981.83	K	Relay (... Calculated Property
Tfus	396.77	K	Relay (... Calculated Property
Vc	1.065	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to (2E,4E,10E)-11-(Benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)undeca-2,4,10-trien-1-one.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) ⚠️ Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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