(5S)-5-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one

C10H16O2 — CID 45096415

IUPAC(5S)-5-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
SMILESCC1=CC[C@@](O)(C(C)C)CC1=O
InChIInChI=1S/C10H16O2/c1-7(2)10(12)5-4-8(3)9(11)6-10/h4,7,12H,5-6H2,1-3H3/t10-/m0/s1
InChIKeyDGEWYWFAEONYKR-JTQLQIEISA-N
MW168.24 g/mol
LogP1.68
Rot. Bonds1

About (5S)-5-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one

(5S)-5-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one (PubChem CID 45096415) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (5S)-5-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-5-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
PubChem CID45096415
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(5S)-5-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
SMILESCC1=CC[C@@](O)(C(C)C)CC1=O
InChIInChI=1S/C10H16O2/c1-7(2)10(12)5-4-8(3)9(11)6-10/h4,7,12H,5-6H2,1-3H3/t10-/m0/s1
InChIKeyDGEWYWFAEONYKR-JTQLQIEISA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
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

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Related Compounds

3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid
CID 138989999
3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,8-tetrahydroazulene-4,7-dione
CID 72751066
(1S,3Z,7E,11E)-4,8,12-trimethyl-1-propan-2-ylcyclotetradeca-3,7,11-trien-1-ol
CID 71312555
3-methyl-1-pentan-2-ylcyclopent-3-en-1-ol
CID 139771581
1-oxo-3-propan-2-ylthietan-3-ol
CID 171608254
(4S,5S)-4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one
CID 139586018
4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one
CID 162851576
(5R,8S,8aS)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4,6,7,8,8a-hexahydroazulen-2-one
CID 163108945
3-fluoro-2,5-dimethyl-5-propan-2-ylcyclohexa-1,3-diene
CID 130179158
(3R,3aS,8aR)-6,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,8-hexahydroazulen-5-one
CID 125181476
(1R,6S,7R,9R,10R,11S,13R,14R)-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-2-one
CID 10809788
4,4,7-trimethylspiro[2,5-dihydroindene-3,1'-cyclopentane]-1-one
CID 129144294

Frequently Asked Questions

What is the IUPAC name of (5S)-5-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one?
The IUPAC name of (5S)-5-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one (CID 45096415) is (5S)-5-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for (5S)-5-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one?
The canonical SMILES for (5S)-5-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one is CC1=CC[C@@](O)(C(C)C)CC1=O.
What is the InChIKey of (5S)-5-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one?
The InChIKey is DGEWYWFAEONYKR-JTQLQIEISA-N. The full InChI is InChI=1S/C10H16O2/c1-7(2)10(12)5-4-8(3)9(11)6-10/h4,7,12H,5-6H2,1-3H3/t10-/m0/s1.
What are the key properties of (5S)-5-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one?
(5S)-5-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 45096415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).