(3S)-3-hydroxy-6-methylhept-5-en-2-one

C8H14O2 — CID 11171036

IUPAC(3S)-3-hydroxy-6-methylhept-5-en-2-one
SMILESCC(=O)[C@@H](O)CC=C(C)C
InChIInChI=1S/C8H14O2/c1-6(2)4-5-8(10)7(3)9/h4,8,10H,5H2,1-3H3/t8-/m0/s1
InChIKeyQQAYIROWAQQQFZ-QMMMGPOBSA-N
MW142.20 g/mol
LogP1.29
Rot. Bonds3

About (3S)-3-hydroxy-6-methylhept-5-en-2-one

(3S)-3-hydroxy-6-methylhept-5-en-2-one (PubChem CID 11171036) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is (3S)-3-hydroxy-6-methylhept-5-en-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-6-methylhept-5-en-2-one
PubChem CID11171036
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name(3S)-3-hydroxy-6-methylhept-5-en-2-one
SMILESCC(=O)[C@@H](O)CC=C(C)C
InChIInChI=1S/C8H14O2/c1-6(2)4-5-8(10)7(3)9/h4,8,10H,5H2,1-3H3/t8-/m0/s1
InChIKeyQQAYIROWAQQQFZ-QMMMGPOBSA-N
XLogP1.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-3-hydroxy-6-methylhept-5-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 (3S)-3-hydroxy-6-methylhept-5-en-2-one?
The IUPAC name of (3S)-3-hydroxy-6-methylhept-5-en-2-one (CID 11171036) is (3S)-3-hydroxy-6-methylhept-5-en-2-one.
What is the SMILES notation for (3S)-3-hydroxy-6-methylhept-5-en-2-one?
The canonical SMILES for (3S)-3-hydroxy-6-methylhept-5-en-2-one is CC(=O)[C@@H](O)CC=C(C)C.
What is the InChIKey of (3S)-3-hydroxy-6-methylhept-5-en-2-one?
The InChIKey is QQAYIROWAQQQFZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H14O2/c1-6(2)4-5-8(10)7(3)9/h4,8,10H,5H2,1-3H3/t8-/m0/s1.
What are the key properties of (3S)-3-hydroxy-6-methylhept-5-en-2-one?
(3S)-3-hydroxy-6-methylhept-5-en-2-one has a molecular weight of 142.20 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-6-methylhept-5-en-2-one is sourced from PubChem (CID 11171036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).