octadecyl (9Z,12Z)-octadeca-9,12-dienoate

C36H68O2 — CID 6436474

IUPACoctadecyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20H,3-11,13,15-17,19,21-35H2,1-2H3/b14-12-,20-18-
InChIKeyXRHTZVUDPQWCBD-MLWYYCKJSA-N
MW532.94 g/mol
LogP12.60
Rot. Bonds31

About octadecyl (9Z,12Z)-octadeca-9,12-dienoate

octadecyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 6436474) has the molecular formula C36H68O2 and a molecular weight of 532.94 g/mol. Its IUPAC name is octadecyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Nameoctadecyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID6436474
Molecular FormulaC36H68O2
Molecular Weight532.94 g/mol
Exact Mass532.52
IUPAC Nameoctadecyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20H,3-11,13,15-17,19,21-35H2,1-2H3/b14-12-,20-18-
InChIKeyXRHTZVUDPQWCBD-MLWYYCKJSA-N
XLogP12.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.94
LogP ≤ 512.60
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 octadecyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of octadecyl (9Z,12Z)-octadeca-9,12-dienoate (CID 6436474) is octadecyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for octadecyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for octadecyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is XRHTZVUDPQWCBD-MLWYYCKJSA-N. The full InChI is InChI=1S/C36H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20H,3-11,13,15-17,19,21-35H2,1-2H3/b14-12-,20-18-.
What are the key properties of octadecyl (9Z,12Z)-octadeca-9,12-dienoate?
octadecyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 532.94 g/mol, XLogP of 12.60, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 6436474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).