(Z)-17-oxo-17-(propylamino)heptadec-11-enoic acid

C20H37NO3 — CID 46852952

IUPAC(Z)-17-oxo-17-(propylamino)heptadec-11-enoic acid
SMILESCCCNC(=O)CCCC/C=C\CCCCCCCCCC(=O)O
InChIInChI=1S/C20H37NO3/c1-2-18-21-19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h6,8H,2-5,7,9-18H2,1H3,(H,21,22)(H,23,24)/b8-6-
InChIKeyVUIUYXAJEPECPL-VURMDHGXSA-N
MW339.52 g/mol
LogP5.22
Rot. Bonds17

About (Z)-17-oxo-17-(propylamino)heptadec-11-enoic acid

(Z)-17-oxo-17-(propylamino)heptadec-11-enoic acid (PubChem CID 46852952) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is (Z)-17-oxo-17-(propylamino)heptadec-11-enoic acid.

Molecular Properties

Compound Name(Z)-17-oxo-17-(propylamino)heptadec-11-enoic acid
PubChem CID46852952
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Name(Z)-17-oxo-17-(propylamino)heptadec-11-enoic acid
SMILESCCCNC(=O)CCCC/C=C\CCCCCCCCCC(=O)O
InChIInChI=1S/C20H37NO3/c1-2-18-21-19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h6,8H,2-5,7,9-18H2,1H3,(H,21,22)(H,23,24)/b8-6-
InChIKeyVUIUYXAJEPECPL-VURMDHGXSA-N
XLogP5.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.52
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-17-oxo-17-(propylamino)heptadec-11-enoic acid 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 (Z)-17-oxo-17-(propylamino)heptadec-11-enoic acid?
The IUPAC name of (Z)-17-oxo-17-(propylamino)heptadec-11-enoic acid (CID 46852952) is (Z)-17-oxo-17-(propylamino)heptadec-11-enoic acid.
What is the SMILES notation for (Z)-17-oxo-17-(propylamino)heptadec-11-enoic acid?
The canonical SMILES for (Z)-17-oxo-17-(propylamino)heptadec-11-enoic acid is CCCNC(=O)CCCC/C=C\CCCCCCCCCC(=O)O.
What is the InChIKey of (Z)-17-oxo-17-(propylamino)heptadec-11-enoic acid?
The InChIKey is VUIUYXAJEPECPL-VURMDHGXSA-N. The full InChI is InChI=1S/C20H37NO3/c1-2-18-21-19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h6,8H,2-5,7,9-18H2,1H3,(H,21,22)(H,23,24)/b8-6-.
What are the key properties of (Z)-17-oxo-17-(propylamino)heptadec-11-enoic acid?
(Z)-17-oxo-17-(propylamino)heptadec-11-enoic acid has a molecular weight of 339.52 g/mol, XLogP of 5.22, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-17-oxo-17-(propylamino)heptadec-11-enoic acid is sourced from PubChem (CID 46852952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).