3-[(2S)-2,3-dimethylbutyl]cyclohexene

C12H22 — CID 163836569

IUPAC3-[(2S)-2,3-dimethylbutyl]cyclohexene
SMILESCC(C)[C@@H](C)CC1C=CCCC1
InChIInChI=1S/C12H22/c1-10(2)11(3)9-12-7-5-4-6-8-12/h5,7,10-12H,4,6,8-9H2,1-3H3/t11-,12?/m0/s1
InChIKeyOIGLBMFBRZIOQQ-PXYINDEMSA-N
MW166.31 g/mol
LogP4.02
Rot. Bonds3

About 3-[(2S)-2,3-dimethylbutyl]cyclohexene

3-[(2S)-2,3-dimethylbutyl]cyclohexene (PubChem CID 163836569) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 3-[(2S)-2,3-dimethylbutyl]cyclohexene.

Molecular Properties

Compound Name3-[(2S)-2,3-dimethylbutyl]cyclohexene
PubChem CID163836569
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name3-[(2S)-2,3-dimethylbutyl]cyclohexene
SMILESCC(C)[C@@H](C)CC1C=CCCC1
InChIInChI=1S/C12H22/c1-10(2)11(3)9-12-7-5-4-6-8-12/h5,7,10-12H,4,6,8-9H2,1-3H3/t11-,12?/m0/s1
InChIKeyOIGLBMFBRZIOQQ-PXYINDEMSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2,3-dimethylbutyl]cyclohexene?
The IUPAC name of 3-[(2S)-2,3-dimethylbutyl]cyclohexene (CID 163836569) is 3-[(2S)-2,3-dimethylbutyl]cyclohexene.
What is the SMILES notation for 3-[(2S)-2,3-dimethylbutyl]cyclohexene?
The canonical SMILES for 3-[(2S)-2,3-dimethylbutyl]cyclohexene is CC(C)[C@@H](C)CC1C=CCCC1.
What is the InChIKey of 3-[(2S)-2,3-dimethylbutyl]cyclohexene?
The InChIKey is OIGLBMFBRZIOQQ-PXYINDEMSA-N. The full InChI is InChI=1S/C12H22/c1-10(2)11(3)9-12-7-5-4-6-8-12/h5,7,10-12H,4,6,8-9H2,1-3H3/t11-,12?/m0/s1.
What are the key properties of 3-[(2S)-2,3-dimethylbutyl]cyclohexene?
3-[(2S)-2,3-dimethylbutyl]cyclohexene has a molecular weight of 166.31 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2,3-dimethylbutyl]cyclohexene is sourced from PubChem (CID 163836569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).