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

C11H18O2 — CID 131122718

IUPACtrans-(1R,2R)-1-methyl-2-(2-oxopropyl)cyclohexane-1-carbaldehyde
SMILESCC(=O)C[C@H]1CCCC[C@@]1(C)C=O
InChIInChI=1S/C11H18O2/c1-9(13)7-10-5-3-4-6-11(10,2)8-12/h8,10H,3-7H2,1-2H3/t10-,11+/m1/s1
InChIKeyHZJKMARWEKRFBB-MNOVXSKESA-N
MW182.26 g/mol
LogP2.36
Rot. Bonds3

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

trans-(1R,2R)-1-methyl-2-(2-oxopropyl)cyclohexane-1-carbaldehyde (PubChem CID 131122718) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is trans-(1R,2R)-1-methyl-2-(2-oxopropyl)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Nametrans-(1R,2R)-1-methyl-2-(2-oxopropyl)cyclohexane-1-carbaldehyde
PubChem CID131122718
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Nametrans-(1R,2R)-1-methyl-2-(2-oxopropyl)cyclohexane-1-carbaldehyde
SMILESCC(=O)C[C@H]1CCCC[C@@]1(C)C=O
InChIInChI=1S/C11H18O2/c1-9(13)7-10-5-3-4-6-11(10,2)8-12/h8,10H,3-7H2,1-2H3/t10-,11+/m1/s1
InChIKeyHZJKMARWEKRFBB-MNOVXSKESA-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-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]propan-2-one
CID 15006382
1-(2,2-dimethyloxan-3-yl)propan-2-one
CID 14027507
cis-(1R,2S)-1,2-dimethylcyclohexane-1-carbaldehyde
CID 131195965
1,2-dimethylcycloundecane-1-carbaldehyde
CID 138734446
trans-(1S,2S)-2-methyl-1-(2-oxopropyl)cyclohexane-1-carbaldehyde
CID 130753828
2-formyl-2-methylcyclohexane-1-carbonitrile
CID 134571116
2,2-dimethyl-N-(2-oxopropyl)cyclohexane-1-carboxamide
CID 107178834
tris(2-(2,2-dimethylcyclohexyl)acetate);indium(3+)
CID 22604702
1-(5-oxaspiro[2.3]hexan-2-yl)propan-2-one
CID 84648509
2-(1,4-dioxaspiro[4.5]decan-6-yl)-N,N-dimethylacetamide
CID 121001643
1-cyclohexadecylpropan-2-one
CID 175123721
1-[(1R,2R)-2-aminocyclohexyl]propan-2-one
CID 178190892

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-methyl-2-(2-oxopropyl)cyclohexane-1-carbaldehyde?
The IUPAC name of trans-(1R,2R)-1-methyl-2-(2-oxopropyl)cyclohexane-1-carbaldehyde (CID 131122718) is trans-(1R,2R)-1-methyl-2-(2-oxopropyl)cyclohexane-1-carbaldehyde.
What is the SMILES notation for trans-(1R,2R)-1-methyl-2-(2-oxopropyl)cyclohexane-1-carbaldehyde?
The canonical SMILES for trans-(1R,2R)-1-methyl-2-(2-oxopropyl)cyclohexane-1-carbaldehyde is CC(=O)C[C@H]1CCCC[C@@]1(C)C=O.
What is the InChIKey of trans-(1R,2R)-1-methyl-2-(2-oxopropyl)cyclohexane-1-carbaldehyde?
The InChIKey is HZJKMARWEKRFBB-MNOVXSKESA-N. The full InChI is InChI=1S/C11H18O2/c1-9(13)7-10-5-3-4-6-11(10,2)8-12/h8,10H,3-7H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of trans-(1R,2R)-1-methyl-2-(2-oxopropyl)cyclohexane-1-carbaldehyde?
trans-(1R,2R)-1-methyl-2-(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-(1R,2R)-1-methyl-2-(2-oxopropyl)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 131122718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).