2,2-dimethylpentanedial

C7H12O2 — CID 15009267

IUPAC2,2-dimethylpentanedial
SMILESCC(C)(C=O)CCC=O
InChIInChI=1S/C7H12O2/c1-7(2,6-9)4-3-5-8/h5-6H,3-4H2,1-2H3
InChIKeyVGXVOFKVMRTZLS-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.19
Rot. Bonds4

About 2,2-dimethylpentanedial

2,2-dimethylpentanedial (PubChem CID 15009267) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 2,2-dimethylpentanedial.

Molecular Properties

Compound Name2,2-dimethylpentanedial
PubChem CID15009267
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name2,2-dimethylpentanedial
SMILESCC(C)(C=O)CCC=O
InChIInChI=1S/C7H12O2/c1-7(2,6-9)4-3-5-8/h5-6H,3-4H2,1-2H3
InChIKeyVGXVOFKVMRTZLS-UHFFFAOYSA-N
XLogP1.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpentanedial?
The IUPAC name of 2,2-dimethylpentanedial (CID 15009267) is 2,2-dimethylpentanedial.
What is the SMILES notation for 2,2-dimethylpentanedial?
The canonical SMILES for 2,2-dimethylpentanedial is CC(C)(C=O)CCC=O.
What is the InChIKey of 2,2-dimethylpentanedial?
The InChIKey is VGXVOFKVMRTZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-7(2,6-9)4-3-5-8/h5-6H,3-4H2,1-2H3.
What are the key properties of 2,2-dimethylpentanedial?
2,2-dimethylpentanedial has a molecular weight of 128.17 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpentanedial is sourced from PubChem (CID 15009267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).