15-methylheptadecyl (Z)-octadec-9-enoate

C36H70O2 — CID 166098449

IUPAC15-methylheptadecyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C36H70O2/c1-4-6-7-8-9-10-11-12-13-14-18-21-24-27-30-33-36(37)38-34-31-28-25-22-19-16-15-17-20-23-26-29-32-35(3)5-2/h12-13,35H,4-11,14-34H2,1-3H3/b13-12-
InChIKeyHEUOAEIAVCLGHR-SEYXRHQNSA-N
MW534.95 g/mol
LogP12.68
Rot. Bonds31

About 15-methylheptadecyl (Z)-octadec-9-enoate

15-methylheptadecyl (Z)-octadec-9-enoate (PubChem CID 166098449) has the molecular formula C36H70O2 and a molecular weight of 534.95 g/mol. Its IUPAC name is 15-methylheptadecyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name15-methylheptadecyl (Z)-octadec-9-enoate
PubChem CID166098449
Molecular FormulaC36H70O2
Molecular Weight534.95 g/mol
Exact Mass534.54
IUPAC Name15-methylheptadecyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C36H70O2/c1-4-6-7-8-9-10-11-12-13-14-18-21-24-27-30-33-36(37)38-34-31-28-25-22-19-16-15-17-20-23-26-29-32-35(3)5-2/h12-13,35H,4-11,14-34H2,1-3H3/b13-12-
InChIKeyHEUOAEIAVCLGHR-SEYXRHQNSA-N
XLogP12.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.95
LogP ≤ 512.68
H-Bond Donors ≤ 50
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 15-methylheptadecyl (Z)-octadec-9-enoate with MolForge

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

Launch Full Analysis

Related Compounds

14-methylhexadecyl (E)-docos-13-enoate
CID 166098058
16-methyloctadecyl tetracos-15-enoate
CID 166098386
19-methylhenicosyl (Z)-hexadec-9-enoate
CID 166098327
17-methylnonadecyl docos-13-enoate
CID 166097923
11-methyltridecyl (Z)-hexadec-9-enoate
CID 166097996
29-methylhentriacontyl (Z)-hexadec-9-enoate
CID 166098141
28-methyltriacontyl (Z)-tetradec-9-enoate
CID 166098384
31-methyltritriacontyl tetradec-9-enoate
CID 174214800
15-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098544
hexadecyl 12-methyltetradecanoate
CID 134812024
tricosyl 12-methyltetradecanoate
CID 134812031
27-methyloctacosyl (Z)-octadec-9-enoate
CID 166098380

Frequently Asked Questions

What is the IUPAC name of 15-methylheptadecyl (Z)-octadec-9-enoate?
The IUPAC name of 15-methylheptadecyl (Z)-octadec-9-enoate (CID 166098449) is 15-methylheptadecyl (Z)-octadec-9-enoate.
What is the SMILES notation for 15-methylheptadecyl (Z)-octadec-9-enoate?
The canonical SMILES for 15-methylheptadecyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of 15-methylheptadecyl (Z)-octadec-9-enoate?
The InChIKey is HEUOAEIAVCLGHR-SEYXRHQNSA-N. The full InChI is InChI=1S/C36H70O2/c1-4-6-7-8-9-10-11-12-13-14-18-21-24-27-30-33-36(37)38-34-31-28-25-22-19-16-15-17-20-23-26-29-32-35(3)5-2/h12-13,35H,4-11,14-34H2,1-3H3/b13-12-.
What are the key properties of 15-methylheptadecyl (Z)-octadec-9-enoate?
15-methylheptadecyl (Z)-octadec-9-enoate has a molecular weight of 534.95 g/mol, XLogP of 12.68, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methylheptadecyl (Z)-octadec-9-enoate is sourced from PubChem (CID 166098449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).