3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate

C39H68O4 — CID 140749244

IUPAC3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCCCOC(=O)CCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C39H68O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38(40)42-36-33-37-43-39(41)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20H,3-10,15-16,21-37H2,1-2H3
InChIKeyQLMWLHQQXXUQKS-UHFFFAOYSA-N
MW600.97 g/mol
LogP12.09
Rot. Bonds32

About 3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate

3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate (PubChem CID 140749244) has the molecular formula C39H68O4 and a molecular weight of 600.97 g/mol. Its IUPAC name is 3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate.

Molecular Properties

Compound Name3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
PubChem CID140749244
Molecular FormulaC39H68O4
Molecular Weight600.97 g/mol
Exact Mass600.51
IUPAC Name3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCCCOC(=O)CCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C39H68O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38(40)42-36-33-37-43-39(41)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20H,3-10,15-16,21-37H2,1-2H3
InChIKeyQLMWLHQQXXUQKS-UHFFFAOYSA-N
XLogP12.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.97
LogP ≤ 512.09
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 3-octadeca-9,12-dienoyloxypropyl 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

Related Compounds

hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
tricosyl octadeca-9,12-dienoate
CID 162927514
tetradecyl octadeca-9,12-dienoate
CID 54019508
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 155253579
3-tetracos-15-enoyloxypropyl tetracos-15-enoate
CID 85052987
3-[(E)-octadec-9-enoyl]oxypropyl octadec-9-enoate
CID 164511575
[(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 91750339
henicosyl icosa-5,8,11,14-tetraenoate
CID 174050726
propyl icosa-8,11,14-trienoate
CID 54202296
octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 6437641

Frequently Asked Questions

What is the IUPAC name of 3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate?
The IUPAC name of 3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate (CID 140749244) is 3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate.
What is the SMILES notation for 3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate?
The canonical SMILES for 3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)OCCCOC(=O)CCCCCCCC=CCC=CCCCCC.
What is the InChIKey of 3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate?
The InChIKey is QLMWLHQQXXUQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H68O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38(40)42-36-33-37-43-39(41)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20H,3-10,15-16,21-37H2,1-2H3.
What are the key properties of 3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate?
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate has a molecular weight of 600.97 g/mol, XLogP of 12.09, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate is sourced from PubChem (CID 140749244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).