6-hydroxy-5-methylhept-1-en-4-one

C8H14O2 — CID 57007273

IUPAC6-hydroxy-5-methylhept-1-en-4-one
SMILESC=CCC(=O)C(C)C(C)O
InChIInChI=1S/C8H14O2/c1-4-5-8(10)6(2)7(3)9/h4,6-7,9H,1,5H2,2-3H3
InChIKeyDWVIEULKNQZHOR-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.15
Rot. Bonds4

About 6-hydroxy-5-methylhept-1-en-4-one

6-hydroxy-5-methylhept-1-en-4-one (PubChem CID 57007273) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 6-hydroxy-5-methylhept-1-en-4-one.

Molecular Properties

Compound Name6-hydroxy-5-methylhept-1-en-4-one
PubChem CID57007273
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name6-hydroxy-5-methylhept-1-en-4-one
SMILESC=CCC(=O)C(C)C(C)O
InChIInChI=1S/C8H14O2/c1-4-5-8(10)6(2)7(3)9/h4,6-7,9H,1,5H2,2-3H3
InChIKeyDWVIEULKNQZHOR-UHFFFAOYSA-N
XLogP1.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-hydroxy-5-methylhept-1-en-4-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-hydroxy-5-methylhept-1-en-4-one?
The IUPAC name of 6-hydroxy-5-methylhept-1-en-4-one (CID 57007273) is 6-hydroxy-5-methylhept-1-en-4-one.
What is the SMILES notation for 6-hydroxy-5-methylhept-1-en-4-one?
The canonical SMILES for 6-hydroxy-5-methylhept-1-en-4-one is C=CCC(=O)C(C)C(C)O.
What is the InChIKey of 6-hydroxy-5-methylhept-1-en-4-one?
The InChIKey is DWVIEULKNQZHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-5-8(10)6(2)7(3)9/h4,6-7,9H,1,5H2,2-3H3.
What are the key properties of 6-hydroxy-5-methylhept-1-en-4-one?
6-hydroxy-5-methylhept-1-en-4-one has a molecular weight of 142.20 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-methylhept-1-en-4-one is sourced from PubChem (CID 57007273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).