1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one

C10H16O2 — CID 135081303

IUPAC1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C10H16O2/c1-10(2,12)9(11)8-6-4-3-5-7-8/h3-4,8,12H,5-7H2,1-2H3/t8-/m1/s1
InChIKeyUKAIROTZLPNJBJ-MRVPVSSYSA-N
MW168.24 g/mol
LogP1.68
Rot. Bonds2

About 1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one

1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 135081303) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID135081303
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C10H16O2/c1-10(2,12)9(11)8-6-4-3-5-7-8/h3-4,8,12H,5-7H2,1-2H3/t8-/m1/s1
InChIKeyUKAIROTZLPNJBJ-MRVPVSSYSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one (CID 135081303) is 1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one is CC(C)(O)C(=O)[C@@H]1CC=CCC1.
What is the InChIKey of 1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is UKAIROTZLPNJBJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H16O2/c1-10(2,12)9(11)8-6-4-3-5-7-8/h3-4,8,12H,5-7H2,1-2H3/t8-/m1/s1.
What are the key properties of 1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one?
1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 135081303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).