[(2S)-6-methylhept-5-en-2-yl] butanoate

C12H22O2 — CID 13267296

IUPAC[(2S)-6-methylhept-5-en-2-yl] butanoate
SMILESCCCC(=O)O[C@@H](C)CCC=C(C)C
InChIInChI=1S/C12H22O2/c1-5-7-12(13)14-11(4)9-6-8-10(2)3/h8,11H,5-7,9H2,1-4H3/t11-/m0/s1
InChIKeyKTCRZGDZEHXOKA-NSHDSACASA-N
MW198.31 g/mol
LogP3.46
Rot. Bonds6

About [(2S)-6-methylhept-5-en-2-yl] butanoate

[(2S)-6-methylhept-5-en-2-yl] butanoate (PubChem CID 13267296) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is [(2S)-6-methylhept-5-en-2-yl] butanoate.

Molecular Properties

Compound Name[(2S)-6-methylhept-5-en-2-yl] butanoate
PubChem CID13267296
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name[(2S)-6-methylhept-5-en-2-yl] butanoate
SMILESCCCC(=O)O[C@@H](C)CCC=C(C)C
InChIInChI=1S/C12H22O2/c1-5-7-12(13)14-11(4)9-6-8-10(2)3/h8,11H,5-7,9H2,1-4H3/t11-/m0/s1
InChIKeyKTCRZGDZEHXOKA-NSHDSACASA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2S)-6-methylhept-5-en-2-yl] butanoate 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 [(2S)-6-methylhept-5-en-2-yl] butanoate?
The IUPAC name of [(2S)-6-methylhept-5-en-2-yl] butanoate (CID 13267296) is [(2S)-6-methylhept-5-en-2-yl] butanoate.
What is the SMILES notation for [(2S)-6-methylhept-5-en-2-yl] butanoate?
The canonical SMILES for [(2S)-6-methylhept-5-en-2-yl] butanoate is CCCC(=O)O[C@@H](C)CCC=C(C)C.
What is the InChIKey of [(2S)-6-methylhept-5-en-2-yl] butanoate?
The InChIKey is KTCRZGDZEHXOKA-NSHDSACASA-N. The full InChI is InChI=1S/C12H22O2/c1-5-7-12(13)14-11(4)9-6-8-10(2)3/h8,11H,5-7,9H2,1-4H3/t11-/m0/s1.
What are the key properties of [(2S)-6-methylhept-5-en-2-yl] butanoate?
[(2S)-6-methylhept-5-en-2-yl] butanoate has a molecular weight of 198.31 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-methylhept-5-en-2-yl] butanoate is sourced from PubChem (CID 13267296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).