3-(2,2-dimethyl-6-oxocyclohexyl)propanal

C11H18O2 — CID 90093307

IUPAC3-(2,2-dimethyl-6-oxocyclohexyl)propanal
SMILESCC1(C)CCCC(=O)C1CCC=O
InChIInChI=1S/C11H18O2/c1-11(2)7-3-6-10(13)9(11)5-4-8-12/h8-9H,3-7H2,1-2H3
InChIKeyUZCXBQFQELGGMM-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.36
Rot. Bonds3

About 3-(2,2-dimethyl-6-oxocyclohexyl)propanal

3-(2,2-dimethyl-6-oxocyclohexyl)propanal (PubChem CID 90093307) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 3-(2,2-dimethyl-6-oxocyclohexyl)propanal.

Molecular Properties

Compound Name3-(2,2-dimethyl-6-oxocyclohexyl)propanal
PubChem CID90093307
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name3-(2,2-dimethyl-6-oxocyclohexyl)propanal
SMILESCC1(C)CCCC(=O)C1CCC=O
InChIInChI=1S/C11H18O2/c1-11(2)7-3-6-10(13)9(11)5-4-8-12/h8-9H,3-7H2,1-2H3
InChIKeyUZCXBQFQELGGMM-UHFFFAOYSA-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

(1R,4aS,8aS)-1-but-3-enyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
CID 10977819
(4aR,8aS)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one
CID 22843968
2-[(1S,2S)-2-ethenyl-2-methyl-6-oxocyclohexyl]acetic acid
CID 130847340
3-(2,2-dimethyl-5-oxocyclopent-3-en-1-yl)propanal
CID 14950194
(4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
CID 14433373
3-(4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl)propanal
CID 86217735
2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]acetic acid
CID 130663138
2-[2-[2-(bromomethyl)-3,4-dimethoxy-5-propan-2-ylphenyl]ethyl]-3,3-dimethylcyclohexan-1-one
CID 10906007
cis-methyl (1R,2R)-1,3,3-trimethyl-2-(3-oxopropyl)cyclohexane-1-carboxylate
CID 10977574
(6R)-5,5-dimethyl-6-(4-oxobutyl)cyclohexene-1-carbaldehyde
CID 53473168
4-[(1R,2R)-2-methyl-3-oxocyclohexyl]butanal
CID 91704694
methyl 2-(benzenesulfinyl)-3-(2,2-dimethyl-6-oxocyclohexyl)propanoate
CID 5314363

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-6-oxocyclohexyl)propanal?
The IUPAC name of 3-(2,2-dimethyl-6-oxocyclohexyl)propanal (CID 90093307) is 3-(2,2-dimethyl-6-oxocyclohexyl)propanal.
What is the SMILES notation for 3-(2,2-dimethyl-6-oxocyclohexyl)propanal?
The canonical SMILES for 3-(2,2-dimethyl-6-oxocyclohexyl)propanal is CC1(C)CCCC(=O)C1CCC=O.
What is the InChIKey of 3-(2,2-dimethyl-6-oxocyclohexyl)propanal?
The InChIKey is UZCXBQFQELGGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-11(2)7-3-6-10(13)9(11)5-4-8-12/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-(2,2-dimethyl-6-oxocyclohexyl)propanal?
3-(2,2-dimethyl-6-oxocyclohexyl)propanal 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 3-(2,2-dimethyl-6-oxocyclohexyl)propanal is sourced from PubChem (CID 90093307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).