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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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).