propyl octadeca-2,4-dienoate

C21H38O2 — CID 87964592

IUPACpropyl octadeca-2,4-dienoate
SMILESCCCCCCCCCCCCCC=CC=CC(=O)OCCC
InChIInChI=1S/C21H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h16-19H,3-15,20H2,1-2H3
InChIKeyFPWJJBJGYADBNL-UHFFFAOYSA-N
MW322.53 g/mol
LogP6.75
Rot. Bonds16

About propyl octadeca-2,4-dienoate

propyl octadeca-2,4-dienoate (PubChem CID 87964592) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is propyl octadeca-2,4-dienoate.

Molecular Properties

Compound Namepropyl octadeca-2,4-dienoate
PubChem CID87964592
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Namepropyl octadeca-2,4-dienoate
SMILESCCCCCCCCCCCCCC=CC=CC(=O)OCCC
InChIInChI=1S/C21H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h16-19H,3-15,20H2,1-2H3
InChIKeyFPWJJBJGYADBNL-UHFFFAOYSA-N
XLogP6.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze propyl octadeca-2,4-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

propyl dodeca-2,4-dienoate
CID 91204454
[(Z)-octadec-9-enyl] icosa-2,4,6-trienoate
CID 172556529
ethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate
CID 74223057
ethyl (2E,4E,6E,8E,10E)-tetracosa-2,4,6,8,10-pentaenoate
CID 166789450
ethyl deca-2,4-dienoate;ethyl (2E,4Z)-deca-2,4-dienoate
CID 87304480
[(E)-hex-3-enyl] (2Z,4Z)-deca-2,4-dienoate
CID 20833816
2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate
CID 139917793
(16-methoxy-16-oxohexadecyl) (2E,4E)-octadeca-2,4-dienoate
CID 19755631
methyl (4Z)-undeca-2,4-dienoate
CID 172824918
icosa-2,4-dieneperoxoic acid
CID 174983513
diundecyl (2E,4E)-hexa-2,4-dienedioate
CID 87457796
7-cyclopropylheptyl (2E,4E)-dodeca-2,4-dienoate
CID 21445853

Frequently Asked Questions

What is the IUPAC name of propyl octadeca-2,4-dienoate?
The IUPAC name of propyl octadeca-2,4-dienoate (CID 87964592) is propyl octadeca-2,4-dienoate.
What is the SMILES notation for propyl octadeca-2,4-dienoate?
The canonical SMILES for propyl octadeca-2,4-dienoate is CCCCCCCCCCCCCC=CC=CC(=O)OCCC.
What is the InChIKey of propyl octadeca-2,4-dienoate?
The InChIKey is FPWJJBJGYADBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h16-19H,3-15,20H2,1-2H3.
What are the key properties of propyl octadeca-2,4-dienoate?
propyl octadeca-2,4-dienoate has a molecular weight of 322.53 g/mol, XLogP of 6.75, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl octadeca-2,4-dienoate is sourced from PubChem (CID 87964592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).