2-(3,3-dimethyl-5-oxocyclohexyl)acetaldehyde

C10H16O2 — CID 101399520

IUPAC2-(3,3-dimethyl-5-oxocyclohexyl)acetaldehyde
SMILESCC1(C)CC(=O)CC(CC=O)C1
InChIInChI=1S/C10H16O2/c1-10(2)6-8(3-4-11)5-9(12)7-10/h4,8H,3,5-7H2,1-2H3
InChIKeyWYLQCDGIUUTCSO-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.97
Rot. Bonds2

About 2-(3,3-dimethyl-5-oxocyclohexyl)acetaldehyde

2-(3,3-dimethyl-5-oxocyclohexyl)acetaldehyde (PubChem CID 101399520) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-(3,3-dimethyl-5-oxocyclohexyl)acetaldehyde.

Molecular Properties

Compound Name2-(3,3-dimethyl-5-oxocyclohexyl)acetaldehyde
PubChem CID101399520
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-(3,3-dimethyl-5-oxocyclohexyl)acetaldehyde
SMILESCC1(C)CC(=O)CC(CC=O)C1
InChIInChI=1S/C10H16O2/c1-10(2)6-8(3-4-11)5-9(12)7-10/h4,8H,3,5-7H2,1-2H3
InChIKeyWYLQCDGIUUTCSO-UHFFFAOYSA-N
XLogP1.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.97
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

3,3-dimethyl-5-prop-2-enylcyclohexan-1-one
CID 130030499
5-butyl-3,3-dimethylcyclohexan-1-one
CID 12724545
2-[(1S)-3-oxocyclopentyl]acetaldehyde
CID 10534670
3,3-dimethyl-7-(methylaminomethyl)cyclooctane-1,5-dione
CID 15555654
2-(3-hydroxy-3-methylcyclobutyl)acetaldehyde
CID 171787083
2-(4-methyl-4-phosphanylcyclohexyl)acetaldehyde
CID 143745622
3,3-dimethylcyclobutane-1-carbaldehyde;(3,3-dimethylcyclobutyl)methanol
CID 161058760
methane;1-methylbicyclo[3.1.0]hexan-3-one
CID 161056002
tert-butyl N-(3,3-dimethyl-5-oxocyclohexyl)carbamate
CID 122163856
7,7-dimethylbicyclo[3.3.1]nonan-3-one
CID 118703373
bis(5,5-dimethylcyclohexane-1,3-dione);sulfane
CID 68519610
2-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetaldehyde
CID 84657699

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-5-oxocyclohexyl)acetaldehyde?
The IUPAC name of 2-(3,3-dimethyl-5-oxocyclohexyl)acetaldehyde (CID 101399520) is 2-(3,3-dimethyl-5-oxocyclohexyl)acetaldehyde.
What is the SMILES notation for 2-(3,3-dimethyl-5-oxocyclohexyl)acetaldehyde?
The canonical SMILES for 2-(3,3-dimethyl-5-oxocyclohexyl)acetaldehyde is CC1(C)CC(=O)CC(CC=O)C1.
What is the InChIKey of 2-(3,3-dimethyl-5-oxocyclohexyl)acetaldehyde?
The InChIKey is WYLQCDGIUUTCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-10(2)6-8(3-4-11)5-9(12)7-10/h4,8H,3,5-7H2,1-2H3.
What are the key properties of 2-(3,3-dimethyl-5-oxocyclohexyl)acetaldehyde?
2-(3,3-dimethyl-5-oxocyclohexyl)acetaldehyde has a molecular weight of 168.24 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-5-oxocyclohexyl)acetaldehyde is sourced from PubChem (CID 101399520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).