(2S)-2-methyl-3-[(1S,2S)-2-methylcyclohexyl]propanal

C11H20O — CID 89224154

IUPAC(2S)-2-methyl-3-[(1S,2S)-2-methylcyclohexyl]propanal
SMILESC[C@H](C=O)C[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C11H20O/c1-9(8-12)7-11-6-4-3-5-10(11)2/h8-11H,3-7H2,1-2H3/t9-,10-,11-/m0/s1
InChIKeyWEHKXRKAOOCEAN-DCAQKATOSA-N
MW168.28 g/mol
LogP3.04
Rot. Bonds3

About (2S)-2-methyl-3-[(1S,2S)-2-methylcyclohexyl]propanal

(2S)-2-methyl-3-[(1S,2S)-2-methylcyclohexyl]propanal (PubChem CID 89224154) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is (2S)-2-methyl-3-[(1S,2S)-2-methylcyclohexyl]propanal.

Molecular Properties

Compound Name(2S)-2-methyl-3-[(1S,2S)-2-methylcyclohexyl]propanal
PubChem CID89224154
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name(2S)-2-methyl-3-[(1S,2S)-2-methylcyclohexyl]propanal
SMILESC[C@H](C=O)C[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C11H20O/c1-9(8-12)7-11-6-4-3-5-10(11)2/h8-11H,3-7H2,1-2H3/t9-,10-,11-/m0/s1
InChIKeyWEHKXRKAOOCEAN-DCAQKATOSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S)-2-methyl-3-[(1S,2S)-2-methylcyclohexyl]propanal 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

2-Methylundecanal
CID 61031
3,7-Dimethyloctanal
CID 110747
2-Methyloctanal
CID 24583
12-Methyltridecanal
CID 3018619
Isodecylaldehyde
CID 14862
2-Methyldecanal
CID 29381
4-Ethyloctanal
CID 21918450
Cyclohexaneacetaldehyde, alpha-methyl-
CID 95560
2,6-Dimethyloctanal
CID 5463910
12-Methyltetradecanal
CID 3018620
6-Methyloctanal
CID 14297102
2-Cyclohexylacetaldehyde
CID 316627

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-[(1S,2S)-2-methylcyclohexyl]propanal?
The IUPAC name of (2S)-2-methyl-3-[(1S,2S)-2-methylcyclohexyl]propanal (CID 89224154) is (2S)-2-methyl-3-[(1S,2S)-2-methylcyclohexyl]propanal.
What is the SMILES notation for (2S)-2-methyl-3-[(1S,2S)-2-methylcyclohexyl]propanal?
The canonical SMILES for (2S)-2-methyl-3-[(1S,2S)-2-methylcyclohexyl]propanal is C[C@H](C=O)C[C@@H]1CCCC[C@@H]1C.
What is the InChIKey of (2S)-2-methyl-3-[(1S,2S)-2-methylcyclohexyl]propanal?
The InChIKey is WEHKXRKAOOCEAN-DCAQKATOSA-N. The full InChI is InChI=1S/C11H20O/c1-9(8-12)7-11-6-4-3-5-10(11)2/h8-11H,3-7H2,1-2H3/t9-,10-,11-/m0/s1.
What are the key properties of (2S)-2-methyl-3-[(1S,2S)-2-methylcyclohexyl]propanal?
(2S)-2-methyl-3-[(1S,2S)-2-methylcyclohexyl]propanal has a molecular weight of 168.28 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-[(1S,2S)-2-methylcyclohexyl]propanal is sourced from PubChem (CID 89224154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).