Skip to content

Cis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one

C13H22O3 — CID 132558132

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACcis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one
SMILESCC(=O)[C@H](O)[C@@H]1C[C@@H](C(C)(C)C)CCC1=O
InChIInChI=1S/C13H22O3/c1-8(14)12(16)10-7-9(13(2,3)4)5-6-11(10)15/h9-10,12,16H,5-7H2,1-4H3/t9-,10+,12-/m0/s1
InChIKeyTVJVBWSOTMHVDA-UMNHJUIQSA-N
MW226.32 g/mol
LogP1.97
Rot. Bonds2

About Cis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one

Cis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one (PubChem CID 132558132) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is cis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one.

Molecular Properties

Compound NameCis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one
PubChem CID132558132
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namecis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one
SMILESCC(=O)[C@H](O)[C@@H]1C[C@@H](C(C)(C)C)CCC1=O
InChIInChI=1S/C13H22O3/c1-8(14)12(16)10-7-9(13(2,3)4)5-6-11(10)15/h9-10,12,16H,5-7H2,1-4H3/t9-,10+,12-/m0/s1
InChIKeyTVJVBWSOTMHVDA-UMNHJUIQSA-N
XLogP1.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze Cis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of Cis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one?
The IUPAC name of Cis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one (CID 132558132) is cis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one.
What is the SMILES notation for Cis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one?
The canonical SMILES for Cis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one is CC(=O)[C@H](O)[C@@H]1C[C@@H](C(C)(C)C)CCC1=O.
What is the InChIKey of Cis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one?
The InChIKey is TVJVBWSOTMHVDA-UMNHJUIQSA-N. The full InChI is InChI=1S/C13H22O3/c1-8(14)12(16)10-7-9(13(2,3)4)5-6-11(10)15/h9-10,12,16H,5-7H2,1-4H3/t9-,10+,12-/m0/s1.
What are the key properties of Cis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one?
Cis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one has a molecular weight of 226.32 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Cis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one is sourced from PubChem (CID 132558132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.