(4Z)-octa-1,4,7-trien-3-one

C8H10O — CID 134866608

IUPAC(4Z)-octa-1,4,7-trien-3-one
SMILESC=CC/C=C\C(=O)C=C
InChIInChI=1S/C8H10O/c1-3-5-6-7-8(9)4-2/h3-4,6-7H,1-2,5H2/b7-6-
InChIKeyVTCUPPVVCZSVJQ-SREVYHEPSA-N
MW122.17 g/mol
LogP1.87
Rot. Bonds4

About (4Z)-octa-1,4,7-trien-3-one

(4Z)-octa-1,4,7-trien-3-one (PubChem CID 134866608) has the molecular formula C8H10O and a molecular weight of 122.17 g/mol. Its IUPAC name is (4Z)-octa-1,4,7-trien-3-one.

Molecular Properties

Compound Name(4Z)-octa-1,4,7-trien-3-one
PubChem CID134866608
Molecular FormulaC8H10O
Molecular Weight122.17 g/mol
Exact Mass122.07
IUPAC Name(4Z)-octa-1,4,7-trien-3-one
SMILESC=CC/C=C\C(=O)C=C
InChIInChI=1S/C8H10O/c1-3-5-6-7-8(9)4-2/h3-4,6-7H,1-2,5H2/b7-6-
InChIKeyVTCUPPVVCZSVJQ-SREVYHEPSA-N
XLogP1.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4Z)-octa-1,4,7-trien-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

deca-3,6,9-trien-2-one
CID 139932510
octa-2,4,7-trienoic acid
CID 173345547
(2E)-1-trimethylsilylhexa-2,5-dien-1-one
CID 11126675
(4E)-octadeca-1,4-dien-3-one
CID 15922391
methane;penta-1,4-dien-3-one
CID 174748125
ethane;(3E,5Z)-4-ethenyl-3-methylnona-1,3,5,8-tetraene
CID 143986521
hepta-2,5-dienediamide;prop-2-enoic acid
CID 159289765
acetic acid;hexa-1,4-diene
CID 174398643
1-(4-hydroxyphenyl)penta-1,4-dien-3-one
CID 66749141
6,7-difluoroocta-1,4,6-triene
CID 91531817
3-methylideneocta-4,7-dien-1-ol
CID 167443284
penta-1,4-dienyl hydrogen carbonate
CID 141205856

Frequently Asked Questions

What is the IUPAC name of (4Z)-octa-1,4,7-trien-3-one?
The IUPAC name of (4Z)-octa-1,4,7-trien-3-one (CID 134866608) is (4Z)-octa-1,4,7-trien-3-one.
What is the SMILES notation for (4Z)-octa-1,4,7-trien-3-one?
The canonical SMILES for (4Z)-octa-1,4,7-trien-3-one is C=CC/C=C\C(=O)C=C.
What is the InChIKey of (4Z)-octa-1,4,7-trien-3-one?
The InChIKey is VTCUPPVVCZSVJQ-SREVYHEPSA-N. The full InChI is InChI=1S/C8H10O/c1-3-5-6-7-8(9)4-2/h3-4,6-7H,1-2,5H2/b7-6-.
What are the key properties of (4Z)-octa-1,4,7-trien-3-one?
(4Z)-octa-1,4,7-trien-3-one has a molecular weight of 122.17 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-octa-1,4,7-trien-3-one is sourced from PubChem (CID 134866608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).