(3E)-3-(hydroxymethylidene)pentan-2-one

C6H10O2 — CID 6505570

IUPAC(3E)-3-(hydroxymethylidene)pentan-2-one
SMILESCC/C(=C\O)C(C)=O
InChIInChI=1S/C6H10O2/c1-3-6(4-7)5(2)8/h4,7H,3H2,1-2H3/b6-4+
InChIKeyCHLYJIUOMHLJHP-GQCTYLIASA-N
MW114.14 g/mol
LogP1.43
Rot. Bonds2

About (3E)-3-(hydroxymethylidene)pentan-2-one

(3E)-3-(hydroxymethylidene)pentan-2-one (PubChem CID 6505570) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is (3E)-3-(hydroxymethylidene)pentan-2-one.

Molecular Properties

Compound Name(3E)-3-(hydroxymethylidene)pentan-2-one
PubChem CID6505570
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name(3E)-3-(hydroxymethylidene)pentan-2-one
SMILESCC/C(=C\O)C(C)=O
InChIInChI=1S/C6H10O2/c1-3-6(4-7)5(2)8/h4,7H,3H2,1-2H3/b6-4+
InChIKeyCHLYJIUOMHLJHP-GQCTYLIASA-N
XLogP1.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E)-3-(hydroxymethylidene)pentan-2-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

4-Hydroxy-3-methyl-3-buten-2-one
CID 6381758
5-Hydroxy-3-methylidenepentan-2-one
CID 21579868
4-Hydroxy-3-methylbut-3-en-2-one
CID 335011
2-Hydroxymethylencyclopentanon
CID 1382066
(2E)-2-acetyl-3-hydroxybut-2-enal
CID 3271369
(Z)-4-hydroxy-3-methylbut-3-en-2-one
CID 5897206
Oxymethylencyclopentanon
CID 10949002
(2Z)-2-(hydroxymethylidene)-3-oxobutanal
CID 59124460
1-Fluoro-4-hydroxy-3-methylbut-3-en-2-one
CID 173006171
(2Z)-2-(hydroxymethylidene)cyclopentan-1-one
CID 5200473
3-Hydroxymethylene-2 pentanone
CID 1415455
1-Hydroxy-2,5-dimethyl--1-hexen-3-one
CID 129814054

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(hydroxymethylidene)pentan-2-one?
The IUPAC name of (3E)-3-(hydroxymethylidene)pentan-2-one (CID 6505570) is (3E)-3-(hydroxymethylidene)pentan-2-one.
What is the SMILES notation for (3E)-3-(hydroxymethylidene)pentan-2-one?
The canonical SMILES for (3E)-3-(hydroxymethylidene)pentan-2-one is CC/C(=C\O)C(C)=O.
What is the InChIKey of (3E)-3-(hydroxymethylidene)pentan-2-one?
The InChIKey is CHLYJIUOMHLJHP-GQCTYLIASA-N. The full InChI is InChI=1S/C6H10O2/c1-3-6(4-7)5(2)8/h4,7H,3H2,1-2H3/b6-4+.
What are the key properties of (3E)-3-(hydroxymethylidene)pentan-2-one?
(3E)-3-(hydroxymethylidene)pentan-2-one has a molecular weight of 114.14 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(hydroxymethylidene)pentan-2-one is sourced from PubChem (CID 6505570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).