henicosyl icosa-5,8,11,14-tetraenoate

C41H74O2 — CID 174050726

IUPAChenicosyl icosa-5,8,11,14-tetraenoate
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)OCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H74O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-43-41(42)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,31,33H,3-11,13,15-17,19,21-24,26,28-30,32,34-40H2,1-2H3
InChIKeyNXPTVYUYAPRPCF-UHFFFAOYSA-N
MW599.04 g/mol
LogP14.11
Rot. Bonds34

About henicosyl icosa-5,8,11,14-tetraenoate

henicosyl icosa-5,8,11,14-tetraenoate (PubChem CID 174050726) has the molecular formula C41H74O2 and a molecular weight of 599.04 g/mol. Its IUPAC name is henicosyl icosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Namehenicosyl icosa-5,8,11,14-tetraenoate
PubChem CID174050726
Molecular FormulaC41H74O2
Molecular Weight599.04 g/mol
Exact Mass598.57
IUPAC Namehenicosyl icosa-5,8,11,14-tetraenoate
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)OCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H74O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-43-41(42)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,31,33H,3-11,13,15-17,19,21-24,26,28-30,32,34-40H2,1-2H3
InChIKeyNXPTVYUYAPRPCF-UHFFFAOYSA-N
XLogP14.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.04
LogP ≤ 514.11
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 henicosyl icosa-5,8,11,14-tetraenoate 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

[(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 91750339
octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 6437641
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
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
[(9Z,12Z)-octadeca-9,12-dienyl] butanoate
CID 171634322
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244
decyl octadeca-9,12,15-trienoate
CID 54331899
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
CID 56935933
carbon dioxide;[(9Z,12Z)-octadeca-9,12-dienyl] pentanoate
CID 162010692

Frequently Asked Questions

What is the IUPAC name of henicosyl icosa-5,8,11,14-tetraenoate?
The IUPAC name of henicosyl icosa-5,8,11,14-tetraenoate (CID 174050726) is henicosyl icosa-5,8,11,14-tetraenoate.
What is the SMILES notation for henicosyl icosa-5,8,11,14-tetraenoate?
The canonical SMILES for henicosyl icosa-5,8,11,14-tetraenoate is CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of henicosyl icosa-5,8,11,14-tetraenoate?
The InChIKey is NXPTVYUYAPRPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H74O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-43-41(42)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,31,33H,3-11,13,15-17,19,21-24,26,28-30,32,34-40H2,1-2H3.
What are the key properties of henicosyl icosa-5,8,11,14-tetraenoate?
henicosyl icosa-5,8,11,14-tetraenoate has a molecular weight of 599.04 g/mol, XLogP of 14.11, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for henicosyl icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 174050726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).