2,2-dimethyl-3-oxopentanal

C7H12O2 — CID 11040720

IUPAC2,2-dimethyl-3-oxopentanal
SMILESCCC(=O)C(C)(C)C=O
InChIInChI=1S/C7H12O2/c1-4-6(9)7(2,3)5-8/h5H,4H2,1-3H3
InChIKeyPVYBKZHBCCMBPS-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.19
Rot. Bonds3

About 2,2-dimethyl-3-oxopentanal

2,2-dimethyl-3-oxopentanal (PubChem CID 11040720) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxopentanal.

Molecular Properties

Compound Name2,2-dimethyl-3-oxopentanal
PubChem CID11040720
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name2,2-dimethyl-3-oxopentanal
SMILESCCC(=O)C(C)(C)C=O
InChIInChI=1S/C7H12O2/c1-4-6(9)7(2,3)5-8/h5H,4H2,1-3H3
InChIKeyPVYBKZHBCCMBPS-UHFFFAOYSA-N
XLogP1.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
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 2,2-dimethyl-3-oxopentanal?
The IUPAC name of 2,2-dimethyl-3-oxopentanal (CID 11040720) is 2,2-dimethyl-3-oxopentanal.
What is the SMILES notation for 2,2-dimethyl-3-oxopentanal?
The canonical SMILES for 2,2-dimethyl-3-oxopentanal is CCC(=O)C(C)(C)C=O.
What is the InChIKey of 2,2-dimethyl-3-oxopentanal?
The InChIKey is PVYBKZHBCCMBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-6(9)7(2,3)5-8/h5H,4H2,1-3H3.
What are the key properties of 2,2-dimethyl-3-oxopentanal?
2,2-dimethyl-3-oxopentanal has a molecular weight of 128.17 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxopentanal is sourced from PubChem (CID 11040720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).