4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-one

C13H22O2 — CID 100983031

IUPAC4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-one
SMILESCC(=O)CCC1=C(C)C[C@H](O)CC1(C)C
InChIInChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h11,15H,5-8H2,1-4H3/t11-/m0/s1
InChIKeyKFZDTDKRRFEMEK-NSHDSACASA-N
MW210.32 g/mol
LogP2.85
Rot. Bonds3

About 4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-one

4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-one (PubChem CID 100983031) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-one
PubChem CID100983031
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-one
SMILESCC(=O)CCC1=C(C)C[C@H](O)CC1(C)C
InChIInChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h11,15H,5-8H2,1-4H3/t11-/m0/s1
InChIKeyKFZDTDKRRFEMEK-NSHDSACASA-N
XLogP2.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-one with MolForge

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Related Compounds

Hydroxy-beta-cyclocitral
CID 25201359
4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 118284
2-Cyclohexen-1-one, 3-(3-hydroxybutyl)-2,4,4-trimethyl-
CID 520295
2,4,4-Trimethyl-3-(15-hydroxypentadecyl)-2-cyclohexen-1-one
CID 9799188
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
Robinlin
CID 10397832
2,4,4-Trimethyl-3-hydroxymethylcyclohex-2-en-1-one
CID 14676448
4-Hydroxy-2,6,6-trimethyl-1-cyclohexene-1-carboxaldehyde
CID 13374320
5-Hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one
CID 131751098
Crocusatin L
CID 10419872
(4S)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 98080849

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-one?
The IUPAC name of 4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-one (CID 100983031) is 4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-one.
What is the SMILES notation for 4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-one?
The canonical SMILES for 4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-one is CC(=O)CCC1=C(C)C[C@H](O)CC1(C)C.
What is the InChIKey of 4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-one?
The InChIKey is KFZDTDKRRFEMEK-NSHDSACASA-N. The full InChI is InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h11,15H,5-8H2,1-4H3/t11-/m0/s1.
What are the key properties of 4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-one?
4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-one has a molecular weight of 210.32 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-one is sourced from PubChem (CID 100983031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).