2-iodo-2,3-dimethylpentanal

C7H13IO — CID 12527549

IUPAC2-iodo-2,3-dimethylpentanal
SMILESCCC(C)C(C)(I)C=O
InChIInChI=1S/C7H13IO/c1-4-6(2)7(3,8)5-9/h5-6H,4H2,1-3H3
InChIKeyPFNKYOUOWUCQLA-UHFFFAOYSA-N
MW240.08 g/mol
LogP2.43
Rot. Bonds3

About 2-iodo-2,3-dimethylpentanal

2-iodo-2,3-dimethylpentanal (PubChem CID 12527549) has the molecular formula C7H13IO and a molecular weight of 240.08 g/mol. Its IUPAC name is 2-iodo-2,3-dimethylpentanal.

Molecular Properties

Compound Name2-iodo-2,3-dimethylpentanal
PubChem CID12527549
Molecular FormulaC7H13IO
Molecular Weight240.08 g/mol
Exact Mass240.00
IUPAC Name2-iodo-2,3-dimethylpentanal
SMILESCCC(C)C(C)(I)C=O
InChIInChI=1S/C7H13IO/c1-4-6(2)7(3,8)5-9/h5-6H,4H2,1-3H3
InChIKeyPFNKYOUOWUCQLA-UHFFFAOYSA-N
XLogP2.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.08
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-2,3-dimethylpentanal?
The IUPAC name of 2-iodo-2,3-dimethylpentanal (CID 12527549) is 2-iodo-2,3-dimethylpentanal.
What is the SMILES notation for 2-iodo-2,3-dimethylpentanal?
The canonical SMILES for 2-iodo-2,3-dimethylpentanal is CCC(C)C(C)(I)C=O.
What is the InChIKey of 2-iodo-2,3-dimethylpentanal?
The InChIKey is PFNKYOUOWUCQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13IO/c1-4-6(2)7(3,8)5-9/h5-6H,4H2,1-3H3.
What are the key properties of 2-iodo-2,3-dimethylpentanal?
2-iodo-2,3-dimethylpentanal has a molecular weight of 240.08 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-2,3-dimethylpentanal is sourced from PubChem (CID 12527549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).