tricosyl octadeca-9,12-dienoate

C41H78O2 — CID 162927514

IUPACtricosyl octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H78O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-43-41(42)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h12,14,18,25H,3-11,13,15-17,19-24,26-40H2,1-2H3
InChIKeyRGMQLMBNOWSRSS-UHFFFAOYSA-N
MW603.07 g/mol
LogP14.56
Rot. Bonds36

About tricosyl octadeca-9,12-dienoate

tricosyl octadeca-9,12-dienoate (PubChem CID 162927514) has the molecular formula C41H78O2 and a molecular weight of 603.07 g/mol. Its IUPAC name is tricosyl octadeca-9,12-dienoate.

Molecular Properties

Compound Nametricosyl octadeca-9,12-dienoate
PubChem CID162927514
Molecular FormulaC41H78O2
Molecular Weight603.07 g/mol
Exact Mass602.60
IUPAC Nametricosyl octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H78O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-43-41(42)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h12,14,18,25H,3-11,13,15-17,19-24,26-40H2,1-2H3
InChIKeyRGMQLMBNOWSRSS-UHFFFAOYSA-N
XLogP14.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.07
LogP ≤ 514.56
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'}

Analyze tricosyl 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
tetradecyl octadeca-9,12-dienoate
CID 54019508
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 6437641
henicosyl icosa-5,8,11,14-tetraenoate
CID 174050726
[(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 91750339
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate
CID 56935960
decyl octadeca-9,12,15-trienoate
CID 54331899
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
CID 56935933
[(9E,12E)-octadeca-9,12-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 91750337

Frequently Asked Questions

What is the IUPAC name of tricosyl octadeca-9,12-dienoate?
The IUPAC name of tricosyl octadeca-9,12-dienoate (CID 162927514) is tricosyl octadeca-9,12-dienoate.
What is the SMILES notation for tricosyl octadeca-9,12-dienoate?
The canonical SMILES for tricosyl octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of tricosyl octadeca-9,12-dienoate?
The InChIKey is RGMQLMBNOWSRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H78O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-43-41(42)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h12,14,18,25H,3-11,13,15-17,19-24,26-40H2,1-2H3.
What are the key properties of tricosyl octadeca-9,12-dienoate?
tricosyl octadeca-9,12-dienoate has a molecular weight of 603.07 g/mol, XLogP of 14.56, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tricosyl octadeca-9,12-dienoate is sourced from PubChem (CID 162927514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).