(4S)-4-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one

C9H14O2 — CID 154496025

IUPAC(4S)-4-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one
SMILESCC1(C)C[C@](C)(O)C=CC1=O
InChIInChI=1S/C9H14O2/c1-8(2)6-9(3,11)5-4-7(8)10/h4-5,11H,6H2,1-3H3/t9-/m1/s1
InChIKeyBAEJWCNTPISISY-SECBINFHSA-N
MW154.21 g/mol
LogP1.29
Rot. Bonds

About (4S)-4-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one

(4S)-4-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one (PubChem CID 154496025) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (4S)-4-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one
PubChem CID154496025
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(4S)-4-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one
SMILESCC1(C)C[C@](C)(O)C=CC1=O
InChIInChI=1S/C9H14O2/c1-8(2)6-9(3,11)5-4-7(8)10/h4-5,11H,6H2,1-3H3/t9-/m1/s1
InChIKeyBAEJWCNTPISISY-SECBINFHSA-N
XLogP1.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Dehydrovomifoliol
CID 688492
4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one
CID 5280662
4-Hydroxy-4-methylcyclohex-2-en-1-one
CID 155465
Comosone A
CID 52952530
(6R)-dehydrovomifoliol
CID 688494
(6S,7E,9E,11E)-3-Oxo-13-Apo-Alpha-Caroten-13-One
CID 11312272
(5R)-5-hydroxy-4,6,6-trimethyl-5-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-one
CID 14610402
4-Hydroxy-3,5,5-trimethyl-4-(3-oxo-1-butenyl)-2-cyclohexen-1-one
CID 440265
(4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one
CID 162850596
(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-en-1-one
CID 162982968
2-Cyclohexen-1-one, 4-hydroxy-3,5,6-trimethyl-4-(3-oxo-1-butenyl)-
CID 5371378
(E,4R)-4-hydroxy-4,5,5-trimethyl-3-(3-oxobut-1-enyl)cyclohex-2-enone
CID 71467238

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one?
The IUPAC name of (4S)-4-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one (CID 154496025) is (4S)-4-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for (4S)-4-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one?
The canonical SMILES for (4S)-4-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one is CC1(C)C[C@](C)(O)C=CC1=O.
What is the InChIKey of (4S)-4-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one?
The InChIKey is BAEJWCNTPISISY-SECBINFHSA-N. The full InChI is InChI=1S/C9H14O2/c1-8(2)6-9(3,11)5-4-7(8)10/h4-5,11H,6H2,1-3H3/t9-/m1/s1.
What are the key properties of (4S)-4-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one?
(4S)-4-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one has a molecular weight of 154.21 g/mol, XLogP of 1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 154496025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).