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

C12H20O2 — CID 13207409

IUPAC(2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](O)C(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C12H20O2/c1-12(2,3)11(14)10(13)9-7-5-4-6-8-9/h4-5,9,11,14H,6-8H2,1-3H3/t9-,11-/m1/s1
InChIKeyNODXPIVFDBGGHT-MWLCHTKSSA-N
MW196.29 g/mol
LogP2.32
Rot. Bonds2

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

(2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3,3-dimethylbutan-1-one (PubChem CID 13207409) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3,3-dimethylbutan-1-one
PubChem CID13207409
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](O)C(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C12H20O2/c1-12(2,3)11(14)10(13)9-7-5-4-6-8-9/h4-5,9,11,14H,6-8H2,1-3H3/t9-,11-/m1/s1
InChIKeyNODXPIVFDBGGHT-MWLCHTKSSA-N
XLogP2.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-epi-Perforenone A
CID 639667
(E)-8-[(5S)-5-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6-methyloct-5-en-2-one
CID 23426351
(4S,6R)-6-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 11218401
(3S,4R,4aR)-3-hydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
CID 23425283
(E)-8-[(1R,5S)-5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6-methyloct-5-en-2-one
CID 23426350
(3S,4S,4aS)-3-hydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
CID 101239017
1-Hydroxy-3,7-dimethyloct-6-en-2-one
CID 15409470
CID 58876318
CID 58876318
1-(2,2,3-Trimethylcyclopent-3-enyl)-2-hydroxyethanone
CID 101548410
2-Hydroxy-5,9-dimethyldec-8-en-3-one
CID 11458282
3-Hydroxy-5,9-dimethyldec-8-en-2-one
CID 12989793
3-hydroxy-1-[(1S,2R)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one
CID 69251147

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3,3-dimethylbutan-1-one?
The IUPAC name of (2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3,3-dimethylbutan-1-one (CID 13207409) is (2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3,3-dimethylbutan-1-one.
What is the SMILES notation for (2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3,3-dimethylbutan-1-one?
The canonical SMILES for (2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3,3-dimethylbutan-1-one is CC(C)(C)[C@H](O)C(=O)[C@@H]1CC=CCC1.
What is the InChIKey of (2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3,3-dimethylbutan-1-one?
The InChIKey is NODXPIVFDBGGHT-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H20O2/c1-12(2,3)11(14)10(13)9-7-5-4-6-8-9/h4-5,9,11,14H,6-8H2,1-3H3/t9-,11-/m1/s1.
What are the key properties of (2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3,3-dimethylbutan-1-one?
(2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3,3-dimethylbutan-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3,3-dimethylbutan-1-one is sourced from PubChem (CID 13207409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).