6-hydroxyhept-3-en-2-one

C7H12O2 — CID 54170810

IUPAC6-hydroxyhept-3-en-2-one
SMILESCC(=O)C=CCC(C)O
InChIInChI=1S/C7H12O2/c1-6(8)4-3-5-7(2)9/h3-4,7,9H,5H2,1-2H3
InChIKeyOUWVVARDNHISPI-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.90
Rot. Bonds3

About 6-hydroxyhept-3-en-2-one

6-hydroxyhept-3-en-2-one (PubChem CID 54170810) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 6-hydroxyhept-3-en-2-one.

Molecular Properties

Compound Name6-hydroxyhept-3-en-2-one
PubChem CID54170810
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name6-hydroxyhept-3-en-2-one
SMILESCC(=O)C=CCC(C)O
InChIInChI=1S/C7H12O2/c1-6(8)4-3-5-7(2)9/h3-4,7,9H,5H2,1-2H3
InChIKeyOUWVVARDNHISPI-UHFFFAOYSA-N
XLogP0.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-hydroxyhept-3-en-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

Frequently Asked Questions

What is the IUPAC name of 6-hydroxyhept-3-en-2-one?
The IUPAC name of 6-hydroxyhept-3-en-2-one (CID 54170810) is 6-hydroxyhept-3-en-2-one.
What is the SMILES notation for 6-hydroxyhept-3-en-2-one?
The canonical SMILES for 6-hydroxyhept-3-en-2-one is CC(=O)C=CCC(C)O.
What is the InChIKey of 6-hydroxyhept-3-en-2-one?
The InChIKey is OUWVVARDNHISPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-6(8)4-3-5-7(2)9/h3-4,7,9H,5H2,1-2H3.
What are the key properties of 6-hydroxyhept-3-en-2-one?
6-hydroxyhept-3-en-2-one has a molecular weight of 128.17 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyhept-3-en-2-one is sourced from PubChem (CID 54170810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).