(1R,2R,5S)-2-methyl-5-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carbaldehyde

C12H20O2 — CID 129386326

IUPAC(1R,2R,5S)-2-methyl-5-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carbaldehyde
SMILESC[C@H](CC=O)[C@H]1CC[C@@H](C)[C@H](C=O)C1
InChIInChI=1S/C12H20O2/c1-9-3-4-11(7-12(9)8-14)10(2)5-6-13/h6,8-12H,3-5,7H2,1-2H3/t9-,10-,11+,12+/m1/s1
InChIKeyWPTXUPNYRLEFLZ-WYUUTHIRSA-N
MW196.29 g/mol
LogP2.46
Rot. Bonds4

About (1R,2R,5S)-2-methyl-5-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carbaldehyde

(1R,2R,5S)-2-methyl-5-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carbaldehyde (PubChem CID 129386326) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (1R,2R,5S)-2-methyl-5-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name(1R,2R,5S)-2-methyl-5-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carbaldehyde
PubChem CID129386326
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(1R,2R,5S)-2-methyl-5-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carbaldehyde
SMILESC[C@H](CC=O)[C@H]1CC[C@@H](C)[C@H](C=O)C1
InChIInChI=1S/C12H20O2/c1-9-3-4-11(7-12(9)8-14)10(2)5-6-13/h6,8-12H,3-5,7H2,1-2H3/t9-,10-,11+,12+/m1/s1
InChIKeyWPTXUPNYRLEFLZ-WYUUTHIRSA-N
XLogP2.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,5S)-2-methyl-5-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carbaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-methylcyclohexyl)butanal
CID 21290463
3-cyclohex-3-en-1-ylbutanal
CID 87133688
3-[(1S)-4-methylcyclohex-3-en-1-yl]butanal
CID 130643882
3-cyclopropyl-4-methylpentanal
CID 83826246
(1S,2S,5R)-2-methyl-5-[(2R)-1-sulfanylpropan-2-yl]cyclohexane-1-thiol
CID 91826876
1,2-dimethyl-4-(4-methylpentan-2-yl)cyclohexane
CID 91128405
2-methyl-5-(2-methyl-1-oxopropan-2-yl)cyclohexane-1-carbaldehyde
CID 121460763
2-cyclopropylbutanedial
CID 141171977
2-(3-hydroxy-4-methylcyclohexyl)propanal
CID 130035363
cis-(1R,2S)-2-[(2S)-pentan-2-yl]cyclopropane-1-carbaldehyde
CID 125425466
2,3-dimethylcyclobutane-1-carbaldehyde
CID 54074602
[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl] formate
CID 87491817

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-2-methyl-5-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carbaldehyde?
The IUPAC name of (1R,2R,5S)-2-methyl-5-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carbaldehyde (CID 129386326) is (1R,2R,5S)-2-methyl-5-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for (1R,2R,5S)-2-methyl-5-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carbaldehyde?
The canonical SMILES for (1R,2R,5S)-2-methyl-5-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carbaldehyde is C[C@H](CC=O)[C@H]1CC[C@@H](C)[C@H](C=O)C1.
What is the InChIKey of (1R,2R,5S)-2-methyl-5-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carbaldehyde?
The InChIKey is WPTXUPNYRLEFLZ-WYUUTHIRSA-N. The full InChI is InChI=1S/C12H20O2/c1-9-3-4-11(7-12(9)8-14)10(2)5-6-13/h6,8-12H,3-5,7H2,1-2H3/t9-,10-,11+,12+/m1/s1.
What are the key properties of (1R,2R,5S)-2-methyl-5-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carbaldehyde?
(1R,2R,5S)-2-methyl-5-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carbaldehyde has a molecular weight of 196.29 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-2-methyl-5-[(2R)-4-oxobutan-2-yl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 129386326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).