2,2-dimethyl-5-oxoheptanal

C9H16O2 — CID 10419414

IUPAC2,2-dimethyl-5-oxoheptanal
SMILESCCC(=O)CCC(C)(C)C=O
InChIInChI=1S/C9H16O2/c1-4-8(11)5-6-9(2,3)7-10/h7H,4-6H2,1-3H3
InChIKeyVPNFKGGPXNTWGQ-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.97
Rot. Bonds5

About 2,2-dimethyl-5-oxoheptanal

2,2-dimethyl-5-oxoheptanal (PubChem CID 10419414) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 2,2-dimethyl-5-oxoheptanal.

Molecular Properties

Compound Name2,2-dimethyl-5-oxoheptanal
PubChem CID10419414
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name2,2-dimethyl-5-oxoheptanal
SMILESCCC(=O)CCC(C)(C)C=O
InChIInChI=1S/C9H16O2/c1-4-8(11)5-6-9(2,3)7-10/h7H,4-6H2,1-3H3
InChIKeyVPNFKGGPXNTWGQ-UHFFFAOYSA-N
XLogP1.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
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 2,2-dimethyl-5-oxoheptanal?
The IUPAC name of 2,2-dimethyl-5-oxoheptanal (CID 10419414) is 2,2-dimethyl-5-oxoheptanal.
What is the SMILES notation for 2,2-dimethyl-5-oxoheptanal?
The canonical SMILES for 2,2-dimethyl-5-oxoheptanal is CCC(=O)CCC(C)(C)C=O.
What is the InChIKey of 2,2-dimethyl-5-oxoheptanal?
The InChIKey is VPNFKGGPXNTWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-8(11)5-6-9(2,3)7-10/h7H,4-6H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-oxoheptanal?
2,2-dimethyl-5-oxoheptanal has a molecular weight of 156.22 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-oxoheptanal is sourced from PubChem (CID 10419414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).