[2-(hydroxymethyl)-2-(octadeca-9,12-dienoyloxymethyl)butyl] octadeca-9,12-dienoate

C42H74O5 — CID 54289533

IUPAC[2-(hydroxymethyl)-2-(octadeca-9,12-dienoyloxymethyl)butyl] octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCC(CC)(CO)COC(=O)CCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C42H74O5/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(44)46-38-42(6-3,37-43)39-47-41(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h13-16,19-22,43H,4-12,17-18,23-39H2,1-3H3
InChIKeyRWNGHLGTWKAKQQ-UHFFFAOYSA-N
MW659.05 g/mol
LogP12.09
Rot. Bonds34

About [2-(hydroxymethyl)-2-(octadeca-9,12-dienoyloxymethyl)butyl] octadeca-9,12-dienoate

[2-(hydroxymethyl)-2-(octadeca-9,12-dienoyloxymethyl)butyl] octadeca-9,12-dienoate (PubChem CID 54289533) has the molecular formula C42H74O5 and a molecular weight of 659.05 g/mol. Its IUPAC name is [2-(hydroxymethyl)-2-(octadeca-9,12-dienoyloxymethyl)butyl] octadeca-9,12-dienoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-2-(octadeca-9,12-dienoyloxymethyl)butyl] octadeca-9,12-dienoate
PubChem CID54289533
Molecular FormulaC42H74O5
Molecular Weight659.05 g/mol
Exact Mass658.55
IUPAC Name[2-(hydroxymethyl)-2-(octadeca-9,12-dienoyloxymethyl)butyl] octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCC(CC)(CO)COC(=O)CCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C42H74O5/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(44)46-38-42(6-3,37-43)39-47-41(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h13-16,19-22,43H,4-12,17-18,23-39H2,1-3H3
InChIKeyRWNGHLGTWKAKQQ-UHFFFAOYSA-N
XLogP12.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.05
LogP ≤ 512.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(hydroxymethyl)-2-(octadeca-9,12-dienoyloxymethyl)butyl] octadeca-9,12-dienoate 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 [2-(hydroxymethyl)-2-(octadeca-9,12-dienoyloxymethyl)butyl] octadeca-9,12-dienoate?
The IUPAC name of [2-(hydroxymethyl)-2-(octadeca-9,12-dienoyloxymethyl)butyl] octadeca-9,12-dienoate (CID 54289533) is [2-(hydroxymethyl)-2-(octadeca-9,12-dienoyloxymethyl)butyl] octadeca-9,12-dienoate.
What is the SMILES notation for [2-(hydroxymethyl)-2-(octadeca-9,12-dienoyloxymethyl)butyl] octadeca-9,12-dienoate?
The canonical SMILES for [2-(hydroxymethyl)-2-(octadeca-9,12-dienoyloxymethyl)butyl] octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)OCC(CC)(CO)COC(=O)CCCCCCCC=CCC=CCCCCC.
What is the InChIKey of [2-(hydroxymethyl)-2-(octadeca-9,12-dienoyloxymethyl)butyl] octadeca-9,12-dienoate?
The InChIKey is RWNGHLGTWKAKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H74O5/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(44)46-38-42(6-3,37-43)39-47-41(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h13-16,19-22,43H,4-12,17-18,23-39H2,1-3H3.
What are the key properties of [2-(hydroxymethyl)-2-(octadeca-9,12-dienoyloxymethyl)butyl] octadeca-9,12-dienoate?
[2-(hydroxymethyl)-2-(octadeca-9,12-dienoyloxymethyl)butyl] octadeca-9,12-dienoate has a molecular weight of 659.05 g/mol, XLogP of 12.09, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-2-(octadeca-9,12-dienoyloxymethyl)butyl] octadeca-9,12-dienoate is sourced from PubChem (CID 54289533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).