propyl icosa-8,11,14-trienoate

C23H40O2 — CID 54202296

IUPACpropyl icosa-8,11,14-trienoate
SMILESCCCCCC=CCC=CCC=CCCCCCCC(=O)OCCC
InChIInChI=1S/C23H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(24)25-22-4-2/h8-9,11-12,14-15H,3-7,10,13,16-22H2,1-2H3
InChIKeyPQCLSIJOFATVTF-UHFFFAOYSA-N
MW348.57 g/mol
LogP7.31
Rot. Bonds17

About propyl icosa-8,11,14-trienoate

propyl icosa-8,11,14-trienoate (PubChem CID 54202296) has the molecular formula C23H40O2 and a molecular weight of 348.57 g/mol. Its IUPAC name is propyl icosa-8,11,14-trienoate.

Molecular Properties

Compound Namepropyl icosa-8,11,14-trienoate
PubChem CID54202296
Molecular FormulaC23H40O2
Molecular Weight348.57 g/mol
Exact Mass348.30
IUPAC Namepropyl icosa-8,11,14-trienoate
SMILESCCCCCC=CCC=CCC=CCCCCCCC(=O)OCCC
InChIInChI=1S/C23H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(24)25-22-4-2/h8-9,11-12,14-15H,3-7,10,13,16-22H2,1-2H3
InChIKeyPQCLSIJOFATVTF-UHFFFAOYSA-N
XLogP7.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 57.31
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'}

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Related Compounds

propyl (E)-octadec-9-enoate
CID 5463340
propyl (Z)-octadec-9-enoate
CID 5356106
propyl (Z)-icos-9-enoate
CID 139794714
propyl octadec-12-enoate
CID 123380222
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
tricosyl octadeca-9,12-dienoate
CID 162927514
tetradecyl octadeca-9,12-dienoate
CID 54019508
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
propyl (9Z,12Z)-hexadeca-9,12-dienoate
CID 91694369
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 6437641

Frequently Asked Questions

What is the IUPAC name of propyl icosa-8,11,14-trienoate?
The IUPAC name of propyl icosa-8,11,14-trienoate (CID 54202296) is propyl icosa-8,11,14-trienoate.
What is the SMILES notation for propyl icosa-8,11,14-trienoate?
The canonical SMILES for propyl icosa-8,11,14-trienoate is CCCCCC=CCC=CCC=CCCCCCCC(=O)OCCC.
What is the InChIKey of propyl icosa-8,11,14-trienoate?
The InChIKey is PQCLSIJOFATVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(24)25-22-4-2/h8-9,11-12,14-15H,3-7,10,13,16-22H2,1-2H3.
What are the key properties of propyl icosa-8,11,14-trienoate?
propyl icosa-8,11,14-trienoate has a molecular weight of 348.57 g/mol, XLogP of 7.31, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl icosa-8,11,14-trienoate is sourced from PubChem (CID 54202296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).