(4E)-octadeca-1,4-dien-3-one

C18H32O — CID 15922391

IUPAC(4E)-octadeca-1,4-dien-3-one
SMILESC=CC(=O)/C=C/CCCCCCCCCCCCC
InChIInChI=1S/C18H32O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)4-2/h4,16-17H,2-3,5-15H2,1H3/b17-16+
InChIKeyVKTFDHJQXBRZJP-WUKNDPDISA-N
MW264.45 g/mol
LogP6.00
Rot. Bonds14

About (4E)-octadeca-1,4-dien-3-one

(4E)-octadeca-1,4-dien-3-one (PubChem CID 15922391) has the molecular formula C18H32O and a molecular weight of 264.45 g/mol. Its IUPAC name is (4E)-octadeca-1,4-dien-3-one.

Molecular Properties

Compound Name(4E)-octadeca-1,4-dien-3-one
PubChem CID15922391
Molecular FormulaC18H32O
Molecular Weight264.45 g/mol
Exact Mass264.25
IUPAC Name(4E)-octadeca-1,4-dien-3-one
SMILESC=CC(=O)/C=C/CCCCCCCCCCCCC
InChIInChI=1S/C18H32O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)4-2/h4,16-17H,2-3,5-15H2,1H3/b17-16+
InChIKeyVKTFDHJQXBRZJP-WUKNDPDISA-N
XLogP6.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.45
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4E)-octadeca-1,4-dien-3-one 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

(4E,6E,8E,10E)-octadeca-1,4,6,8,10-pentaen-3-one
CID 20847728
non-2-enoyl fluoride
CID 85320706
undec-2-enoic acid
CID 519180
acetic acid;(8Z)-tetradeca-1,8-diene
CID 175396356
ethenyl nonacos-2-enoate
CID 139682901
icosa-2,11-dienoic acid
CID 54537818
bis(heptadec-2-enoic acid);zinc
CID 172555643
(Z)-non-2-enamide
CID 97047009
icosa-2,12-dienoic acid
CID 174301675
octadec-2-enoic acid;hydrochloride
CID 175477245
alumane;hexadec-2-enoic acid
CID 174818671
copper;heptadec-2-enoic acid
CID 174878538

Frequently Asked Questions

What is the IUPAC name of (4E)-octadeca-1,4-dien-3-one?
The IUPAC name of (4E)-octadeca-1,4-dien-3-one (CID 15922391) is (4E)-octadeca-1,4-dien-3-one.
What is the SMILES notation for (4E)-octadeca-1,4-dien-3-one?
The canonical SMILES for (4E)-octadeca-1,4-dien-3-one is C=CC(=O)/C=C/CCCCCCCCCCCCC.
What is the InChIKey of (4E)-octadeca-1,4-dien-3-one?
The InChIKey is VKTFDHJQXBRZJP-WUKNDPDISA-N. The full InChI is InChI=1S/C18H32O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)4-2/h4,16-17H,2-3,5-15H2,1H3/b17-16+.
What are the key properties of (4E)-octadeca-1,4-dien-3-one?
(4E)-octadeca-1,4-dien-3-one has a molecular weight of 264.45 g/mol, XLogP of 6.00, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-octadeca-1,4-dien-3-one is sourced from PubChem (CID 15922391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).