3,3-dimethylpentanal

C7H14O — CID 3724921

IUPAC3,3-dimethylpentanal
SMILESCCC(C)(C)CC=O
InChIInChI=1S/C7H14O/c1-4-7(2,3)5-6-8/h6H,4-5H2,1-3H3
InChIKeyHPKCSWORDUPIJS-UHFFFAOYSA-N
MW114.19 g/mol
LogP2.01
Rot. Bonds3

About 3,3-dimethylpentanal

3,3-dimethylpentanal (PubChem CID 3724921) has the molecular formula C7H14O and a molecular weight of 114.19 g/mol. Its IUPAC name is 3,3-dimethylpentanal.

Molecular Properties

Compound Name3,3-dimethylpentanal
PubChem CID3724921
Molecular FormulaC7H14O
Molecular Weight114.19 g/mol
Exact Mass114.10
IUPAC Name3,3-dimethylpentanal
SMILESCCC(C)(C)CC=O
InChIInChI=1S/C7H14O/c1-4-7(2,3)5-6-8/h6H,4-5H2,1-3H3
InChIKeyHPKCSWORDUPIJS-UHFFFAOYSA-N
XLogP2.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.19
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3,3-dimethylpentanal with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylpentanal?
The IUPAC name of 3,3-dimethylpentanal (CID 3724921) is 3,3-dimethylpentanal.
What is the SMILES notation for 3,3-dimethylpentanal?
The canonical SMILES for 3,3-dimethylpentanal is CCC(C)(C)CC=O.
What is the InChIKey of 3,3-dimethylpentanal?
The InChIKey is HPKCSWORDUPIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O/c1-4-7(2,3)5-6-8/h6H,4-5H2,1-3H3.
What are the key properties of 3,3-dimethylpentanal?
3,3-dimethylpentanal has a molecular weight of 114.19 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylpentanal is sourced from PubChem (CID 3724921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).