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'}

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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).