trans-(1S,2S)-2-methyl-1-(2-oxopropyl)cyclohexane-1-carbaldehyde

C11H18O2 — CID 130753828

IUPACtrans-(1S,2S)-2-methyl-1-(2-oxopropyl)cyclohexane-1-carbaldehyde
SMILESCC(=O)C[C@@]1(C=O)CCCC[C@@H]1C
InChIInChI=1S/C11H18O2/c1-9-5-3-4-6-11(9,8-12)7-10(2)13/h8-9H,3-7H2,1-2H3/t9-,11+/m0/s1
InChIKeyVLKSWRBFJFNALM-GXSJLCMTSA-N
MW182.26 g/mol
LogP2.36
Rot. Bonds3

About trans-(1S,2S)-2-methyl-1-(2-oxopropyl)cyclohexane-1-carbaldehyde

trans-(1S,2S)-2-methyl-1-(2-oxopropyl)cyclohexane-1-carbaldehyde (PubChem CID 130753828) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is trans-(1S,2S)-2-methyl-1-(2-oxopropyl)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Nametrans-(1S,2S)-2-methyl-1-(2-oxopropyl)cyclohexane-1-carbaldehyde
PubChem CID130753828
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Nametrans-(1S,2S)-2-methyl-1-(2-oxopropyl)cyclohexane-1-carbaldehyde
SMILESCC(=O)C[C@@]1(C=O)CCCC[C@@H]1C
InChIInChI=1S/C11H18O2/c1-9-5-3-4-6-11(9,8-12)7-10(2)13/h8-9H,3-7H2,1-2H3/t9-,11+/m0/s1
InChIKeyVLKSWRBFJFNALM-GXSJLCMTSA-N
XLogP2.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-3-chloroprop-2-enyl]-2-methylcyclohexane-1-carbaldehyde
CID 131237182
2-methyl-1-propylcyclopentane-1-carbaldehyde
CID 130655342
cis-(1R,2S)-1,2-dimethylcyclohexane-1-carbaldehyde
CID 131195965
2-methyl-1-(1,2,5-thiadiazol-3-ylmethyl)cyclohexane-1-carbaldehyde
CID 130941468
trans-(1R,2R)-1-methyl-2-(2-oxopropyl)cyclohexane-1-carbaldehyde
CID 131122718
1-(1-hydroxypropan-2-yl)-2-methylcyclohexane-1-carbaldehyde
CID 131068991
1,2-dimethylcycloundecane-1-carbaldehyde
CID 138734446
1,2-diethylcyclohexane-1-carbaldehyde
CID 138734421
1,2-diethylcyclododecane-1-carbaldehyde
CID 138734450
1-methoxy-2-methylcyclohexane-1-carbaldehyde
CID 130743446
2-methyl-1-propoxycyclohexane-1-carbaldehyde
CID 165494983
N-[1-(aminomethyl)-2-methylcyclohexyl]-3-methylbut-2-enamide
CID 115308496

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-methyl-1-(2-oxopropyl)cyclohexane-1-carbaldehyde?
The IUPAC name of trans-(1S,2S)-2-methyl-1-(2-oxopropyl)cyclohexane-1-carbaldehyde (CID 130753828) is trans-(1S,2S)-2-methyl-1-(2-oxopropyl)cyclohexane-1-carbaldehyde.
What is the SMILES notation for trans-(1S,2S)-2-methyl-1-(2-oxopropyl)cyclohexane-1-carbaldehyde?
The canonical SMILES for trans-(1S,2S)-2-methyl-1-(2-oxopropyl)cyclohexane-1-carbaldehyde is CC(=O)C[C@@]1(C=O)CCCC[C@@H]1C.
What is the InChIKey of trans-(1S,2S)-2-methyl-1-(2-oxopropyl)cyclohexane-1-carbaldehyde?
The InChIKey is VLKSWRBFJFNALM-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H18O2/c1-9-5-3-4-6-11(9,8-12)7-10(2)13/h8-9H,3-7H2,1-2H3/t9-,11+/m0/s1.
What are the key properties of trans-(1S,2S)-2-methyl-1-(2-oxopropyl)cyclohexane-1-carbaldehyde?
trans-(1S,2S)-2-methyl-1-(2-oxopropyl)cyclohexane-1-carbaldehyde has a molecular weight of 182.26 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-methyl-1-(2-oxopropyl)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 130753828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).