15-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate

C36H68O2 — CID 166098544

IUPAC15-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C36H68O2/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/h9-10,12-13,35H,4-8,11,14-34H2,1-3H3/b10-9-,13-12-
InChIKeyXOOXZPRYANLYJR-UTJQPWESSA-N
MW532.94 g/mol
LogP12.46
Rot. Bonds30

About 15-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate

15-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 166098544) has the molecular formula C36H68O2 and a molecular weight of 532.94 g/mol. Its IUPAC name is 15-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name15-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID166098544
Molecular FormulaC36H68O2
Molecular Weight532.94 g/mol
Exact Mass532.52
IUPAC Name15-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C36H68O2/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/h9-10,12-13,35H,4-8,11,14-34H2,1-3H3/b10-9-,13-12-
InChIKeyXOOXZPRYANLYJR-UTJQPWESSA-N
XLogP12.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.94
LogP ≤ 512.46
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'}

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Related Compounds

14-methylhexadecyl (E)-docos-13-enoate
CID 166098058
15-methylheptadecyl (Z)-octadec-9-enoate
CID 166098449
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
28-methylnonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098127
38-methylnonatriacontyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098414
tetradecyl octadeca-9,12-dienoate
CID 54019508

Frequently Asked Questions

What is the IUPAC name of 15-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 15-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate (CID 166098544) is 15-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 15-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 15-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of 15-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is XOOXZPRYANLYJR-UTJQPWESSA-N. The full InChI is InChI=1S/C36H68O2/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/h9-10,12-13,35H,4-8,11,14-34H2,1-3H3/b10-9-,13-12-.
What are the key properties of 15-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate?
15-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 532.94 g/mol, XLogP of 12.46, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 166098544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).