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

C36H68O2 — CID 16718441

IUPAC16-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C36H68O2/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-36(37)38-34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-35(2)3/h8-9,11-12,35H,4-7,10,13-34H2,1-3H3/b9-8-,12-11-
InChIKeyORFBBOTYPDFHMH-MURFETPASA-N
MW532.94 g/mol
LogP12.46
Rot. Bonds30

About 16-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate

16-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 16718441) has the molecular formula C36H68O2 and a molecular weight of 532.94 g/mol. Its IUPAC name is 16-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name16-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID16718441
Molecular FormulaC36H68O2
Molecular Weight532.94 g/mol
Exact Mass532.52
IUPAC Name16-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C36H68O2/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-36(37)38-34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-35(2)3/h8-9,11-12,35H,4-7,10,13-34H2,1-3H3/b9-8-,12-11-
InChIKeyORFBBOTYPDFHMH-MURFETPASA-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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Frequently Asked Questions

What is the IUPAC name of 16-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 16-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate (CID 16718441) is 16-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 16-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 16-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 16-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is ORFBBOTYPDFHMH-MURFETPASA-N. The full InChI is InChI=1S/C36H68O2/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-36(37)38-34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-35(2)3/h8-9,11-12,35H,4-7,10,13-34H2,1-3H3/b9-8-,12-11-.
What are the key properties of 16-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate?
16-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 16-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 16718441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).