hexa-4,5-dien-3-one

C6H8O — CID 637952

IUPAChexa-4,5-dien-3-one
SMILESC=C=CC(=O)CC
InChIInChI=1S/C6H8O/c1-3-5-6(7)4-2/h5H,1,4H2,2H3
InChIKeyWHPRWRRWUAOFBL-UHFFFAOYSA-N
MW96.13 g/mol
LogP1.31
Rot. Bonds2

About hexa-4,5-dien-3-one

hexa-4,5-dien-3-one (PubChem CID 637952) has the molecular formula C6H8O and a molecular weight of 96.13 g/mol. Its IUPAC name is hexa-4,5-dien-3-one.

Molecular Properties

Compound Namehexa-4,5-dien-3-one
PubChem CID637952
Molecular FormulaC6H8O
Molecular Weight96.13 g/mol
Exact Mass96.06
IUPAC Namehexa-4,5-dien-3-one
SMILESC=C=CC(=O)CC
InChIInChI=1S/C6H8O/c1-3-5-6(7)4-2/h5H,1,4H2,2H3
InChIKeyWHPRWRRWUAOFBL-UHFFFAOYSA-N
XLogP1.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze hexa-4,5-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

Frequently Asked Questions

What is the IUPAC name of hexa-4,5-dien-3-one?
The IUPAC name of hexa-4,5-dien-3-one (CID 637952) is hexa-4,5-dien-3-one.
What is the SMILES notation for hexa-4,5-dien-3-one?
The canonical SMILES for hexa-4,5-dien-3-one is C=C=CC(=O)CC.
What is the InChIKey of hexa-4,5-dien-3-one?
The InChIKey is WHPRWRRWUAOFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O/c1-3-5-6(7)4-2/h5H,1,4H2,2H3.
What are the key properties of hexa-4,5-dien-3-one?
hexa-4,5-dien-3-one has a molecular weight of 96.13 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-4,5-dien-3-one is sourced from PubChem (CID 637952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).