(4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one

C9H16O2 — CID 123845260

IUPAC(4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one
SMILESC[C@H]1CC(O)C(=O)CC1(C)C
InChIInChI=1S/C9H16O2/c1-6-4-7(10)8(11)5-9(6,2)3/h6-7,10H,4-5H2,1-3H3/t6-,7?/m0/s1
InChIKeyKYCWTASFFDSEAE-PKPIPKONSA-N
MW156.22 g/mol
LogP1.37
Rot. Bonds

About (4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one

(4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one (PubChem CID 123845260) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one.

Molecular Properties

Compound Name(4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one
PubChem CID123845260
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one
SMILESC[C@H]1CC(O)C(=O)CC1(C)C
InChIInChI=1S/C9H16O2/c1-6-4-7(10)8(11)5-9(6,2)3/h6-7,10H,4-5H2,1-3H3/t6-,7?/m0/s1
InChIKeyKYCWTASFFDSEAE-PKPIPKONSA-N
XLogP1.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one?
The IUPAC name of (4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one (CID 123845260) is (4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one.
What is the SMILES notation for (4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one?
The canonical SMILES for (4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one is C[C@H]1CC(O)C(=O)CC1(C)C.
What is the InChIKey of (4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one?
The InChIKey is KYCWTASFFDSEAE-PKPIPKONSA-N. The full InChI is InChI=1S/C9H16O2/c1-6-4-7(10)8(11)5-9(6,2)3/h6-7,10H,4-5H2,1-3H3/t6-,7?/m0/s1.
What are the key properties of (4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one?
(4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one has a molecular weight of 156.22 g/mol, XLogP of 1.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one is sourced from PubChem (CID 123845260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).