3,3-dimethyl-2-oxocyclopentane-1-carbaldehyde

C8H12O2 — CID 79857887

IUPAC3,3-dimethyl-2-oxocyclopentane-1-carbaldehyde
SMILESCC1(C)CCC(C=O)C1=O
InChIInChI=1S/C8H12O2/c1-8(2)4-3-6(5-9)7(8)10/h5-6H,3-4H2,1-2H3
InChIKeyATHHIGYRRDBABU-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.19
Rot. Bonds1

About 3,3-dimethyl-2-oxocyclopentane-1-carbaldehyde

3,3-dimethyl-2-oxocyclopentane-1-carbaldehyde (PubChem CID 79857887) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 3,3-dimethyl-2-oxocyclopentane-1-carbaldehyde.

Molecular Properties

Compound Name3,3-dimethyl-2-oxocyclopentane-1-carbaldehyde
PubChem CID79857887
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name3,3-dimethyl-2-oxocyclopentane-1-carbaldehyde
SMILESCC1(C)CCC(C=O)C1=O
InChIInChI=1S/C8H12O2/c1-8(2)4-3-6(5-9)7(8)10/h5-6H,3-4H2,1-2H3
InChIKeyATHHIGYRRDBABU-UHFFFAOYSA-N
XLogP1.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-2-oxocyclopentane-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-3,3,4-trimethyl-2-oxocyclohexane-1-carbaldehyde
CID 90686947
3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde
CID 23330256
3,3,4-trimethyl-2-oxocyclopentane-1-carbaldehyde
CID 130025531
1,3-dimethylcyclohex-2-ene-1,4-dicarbaldehyde
CID 163399254
6-ethenyl-4,4-dimethyl-2,3-dihydro-1H-naphthalene-1-carbaldehyde
CID 174657806
3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde
CID 174552180
(4'aS,8'aS)-5',5',8'a-trimethyl-1'-oxospiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-2'-carbaldehyde
CID 88858959
3-(12-hydroxydodecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde
CID 174537939
2-ethyl-4,4-dimethylcyclohexane-1,3-dione
CID 11126671
6-acetyl-4,4-dimethyl-2,3-dihydro-1H-naphthalene-1-carbaldehyde
CID 142633936
2,2-dimethyl-5-(piperidin-1-ylmethyl)cyclopentan-1-one
CID 79866261
4,4-dimethyl-7-(2-trimethylsilylethynyl)-2,3-dihydro-1H-naphthalene-1-carbaldehyde
CID 174370189

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-oxocyclopentane-1-carbaldehyde?
The IUPAC name of 3,3-dimethyl-2-oxocyclopentane-1-carbaldehyde (CID 79857887) is 3,3-dimethyl-2-oxocyclopentane-1-carbaldehyde.
What is the SMILES notation for 3,3-dimethyl-2-oxocyclopentane-1-carbaldehyde?
The canonical SMILES for 3,3-dimethyl-2-oxocyclopentane-1-carbaldehyde is CC1(C)CCC(C=O)C1=O.
What is the InChIKey of 3,3-dimethyl-2-oxocyclopentane-1-carbaldehyde?
The InChIKey is ATHHIGYRRDBABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-8(2)4-3-6(5-9)7(8)10/h5-6H,3-4H2,1-2H3.
What are the key properties of 3,3-dimethyl-2-oxocyclopentane-1-carbaldehyde?
3,3-dimethyl-2-oxocyclopentane-1-carbaldehyde has a molecular weight of 140.18 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-oxocyclopentane-1-carbaldehyde is sourced from PubChem (CID 79857887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).