(2Z)-2-[3-(3,5-dimethoxyphenyl)propylidene]-6-methyl-11-oxoundec-5-enenitrile

C23H31NO3 — CID 134943071

IUPAC(2Z)-2-[3-(3,5-dimethoxyphenyl)propylidene]-6-methyl-11-oxoundec-5-enenitrile
SMILESCOc1cc(CC/C=C(\C#N)CCC=C(C)CCCCC=O)cc(OC)c1
InChIInChI=1S/C23H31NO3/c1-19(9-5-4-6-14-25)10-7-11-20(18-24)12-8-13-21-15-22(26-2)17-23(16-21)27-3/h10,12,14-17H,4-9,11,13H2,1-3H3/b19-10?,20-12-
InChIKeyPGDINTYOMNNBAM-LLCRGYOOSA-N
MW369.51 g/mol
LogP5.57
Rot. Bonds13

About (2Z)-2-[3-(3,5-dimethoxyphenyl)propylidene]-6-methyl-11-oxoundec-5-enenitrile

(2Z)-2-[3-(3,5-dimethoxyphenyl)propylidene]-6-methyl-11-oxoundec-5-enenitrile (PubChem CID 134943071) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is (2Z)-2-[3-(3,5-dimethoxyphenyl)propylidene]-6-methyl-11-oxoundec-5-enenitrile.

Molecular Properties

Compound Name(2Z)-2-[3-(3,5-dimethoxyphenyl)propylidene]-6-methyl-11-oxoundec-5-enenitrile
PubChem CID134943071
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name(2Z)-2-[3-(3,5-dimethoxyphenyl)propylidene]-6-methyl-11-oxoundec-5-enenitrile
SMILESCOc1cc(CC/C=C(\C#N)CCC=C(C)CCCCC=O)cc(OC)c1
InChIInChI=1S/C23H31NO3/c1-19(9-5-4-6-14-25)10-7-11-20(18-24)12-8-13-21-15-22(26-2)17-23(16-21)27-3/h10,12,14-17H,4-9,11,13H2,1-3H3/b19-10?,20-12-
InChIKeyPGDINTYOMNNBAM-LLCRGYOOSA-N
XLogP5.57
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2Z)-2-[3-(3,5-dimethoxyphenyl)propylidene]-6-methyl-11-oxoundec-5-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[3-(3,5-dimethoxyphenyl)propylidene]-6-methyl-11-oxoundec-5-enenitrile?
The IUPAC name of (2Z)-2-[3-(3,5-dimethoxyphenyl)propylidene]-6-methyl-11-oxoundec-5-enenitrile (CID 134943071) is (2Z)-2-[3-(3,5-dimethoxyphenyl)propylidene]-6-methyl-11-oxoundec-5-enenitrile.
What is the SMILES notation for (2Z)-2-[3-(3,5-dimethoxyphenyl)propylidene]-6-methyl-11-oxoundec-5-enenitrile?
The canonical SMILES for (2Z)-2-[3-(3,5-dimethoxyphenyl)propylidene]-6-methyl-11-oxoundec-5-enenitrile is COc1cc(CC/C=C(\C#N)CCC=C(C)CCCCC=O)cc(OC)c1.
What is the InChIKey of (2Z)-2-[3-(3,5-dimethoxyphenyl)propylidene]-6-methyl-11-oxoundec-5-enenitrile?
The InChIKey is PGDINTYOMNNBAM-LLCRGYOOSA-N. The full InChI is InChI=1S/C23H31NO3/c1-19(9-5-4-6-14-25)10-7-11-20(18-24)12-8-13-21-15-22(26-2)17-23(16-21)27-3/h10,12,14-17H,4-9,11,13H2,1-3H3/b19-10?,20-12-.
What are the key properties of (2Z)-2-[3-(3,5-dimethoxyphenyl)propylidene]-6-methyl-11-oxoundec-5-enenitrile?
(2Z)-2-[3-(3,5-dimethoxyphenyl)propylidene]-6-methyl-11-oxoundec-5-enenitrile has a molecular weight of 369.51 g/mol, XLogP of 5.57, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[3-(3,5-dimethoxyphenyl)propylidene]-6-methyl-11-oxoundec-5-enenitrile is sourced from PubChem (CID 134943071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).