14-methylpentadecyl 12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate

C52H98O4 — CID 170902419

IUPAC14-methylpentadecyl 12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C52H98O4/c1-5-7-9-11-12-13-14-15-16-17-20-23-30-35-41-47-52(54)56-50(44-38-10-8-6-2)45-39-33-28-24-25-29-34-40-46-51(53)55-48-42-36-31-26-21-18-19-22-27-32-37-43-49(3)4/h12-13,15-16,49-50H,5-11,14,17-48H2,1-4H3/b13-12-,16-15-
InChIKeyZNCBZVGPENKARD-QGLGPCELSA-N
MW787.35 g/mol
LogP17.46
Rot. Bonds45

About 14-methylpentadecyl 12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate

14-methylpentadecyl 12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate (PubChem CID 170902419) has the molecular formula C52H98O4 and a molecular weight of 787.35 g/mol. Its IUPAC name is 14-methylpentadecyl 12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate.

Molecular Properties

Compound Name14-methylpentadecyl 12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate
PubChem CID170902419
Molecular FormulaC52H98O4
Molecular Weight787.35 g/mol
Exact Mass786.75
IUPAC Name14-methylpentadecyl 12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C52H98O4/c1-5-7-9-11-12-13-14-15-16-17-20-23-30-35-41-47-52(54)56-50(44-38-10-8-6-2)45-39-33-28-24-25-29-34-40-46-51(53)55-48-42-36-31-26-21-18-19-22-27-32-37-43-49(3)4/h12-13,15-16,49-50H,5-11,14,17-48H2,1-4H3/b13-12-,16-15-
InChIKeyZNCBZVGPENKARD-QGLGPCELSA-N
XLogP17.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds45
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.35
LogP ≤ 517.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 14-methylpentadecyl 12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate 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 14-methylpentadecyl 12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate?
The IUPAC name of 14-methylpentadecyl 12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate (CID 170902419) is 14-methylpentadecyl 12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate.
What is the SMILES notation for 14-methylpentadecyl 12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate?
The canonical SMILES for 14-methylpentadecyl 12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 14-methylpentadecyl 12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate?
The InChIKey is ZNCBZVGPENKARD-QGLGPCELSA-N. The full InChI is InChI=1S/C52H98O4/c1-5-7-9-11-12-13-14-15-16-17-20-23-30-35-41-47-52(54)56-50(44-38-10-8-6-2)45-39-33-28-24-25-29-34-40-46-51(53)55-48-42-36-31-26-21-18-19-22-27-32-37-43-49(3)4/h12-13,15-16,49-50H,5-11,14,17-48H2,1-4H3/b13-12-,16-15-.
What are the key properties of 14-methylpentadecyl 12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate?
14-methylpentadecyl 12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate has a molecular weight of 787.35 g/mol, XLogP of 17.46, 45 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methylpentadecyl 12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate is sourced from PubChem (CID 170902419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).