2,3-dichloro-2-methylpentanal

C6H10Cl2O — CID 12586422

IUPAC2,3-dichloro-2-methylpentanal
SMILESCCC(Cl)C(C)(Cl)C=O
InChIInChI=1S/C6H10Cl2O/c1-3-5(7)6(2,8)4-9/h4-5H,3H2,1-2H3
InChIKeyRLOIHMWUBAJEHF-UHFFFAOYSA-N
MW169.05 g/mol
LogP2.20
Rot. Bonds3

About 2,3-dichloro-2-methylpentanal

2,3-dichloro-2-methylpentanal (PubChem CID 12586422) has the molecular formula C6H10Cl2O and a molecular weight of 169.05 g/mol. Its IUPAC name is 2,3-dichloro-2-methylpentanal.

Molecular Properties

Compound Name2,3-dichloro-2-methylpentanal
PubChem CID12586422
Molecular FormulaC6H10Cl2O
Molecular Weight169.05 g/mol
Exact Mass168.01
IUPAC Name2,3-dichloro-2-methylpentanal
SMILESCCC(Cl)C(C)(Cl)C=O
InChIInChI=1S/C6H10Cl2O/c1-3-5(7)6(2,8)4-9/h4-5H,3H2,1-2H3
InChIKeyRLOIHMWUBAJEHF-UHFFFAOYSA-N
XLogP2.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.05
LogP ≤ 52.20
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-2-methylpentanal?
The IUPAC name of 2,3-dichloro-2-methylpentanal (CID 12586422) is 2,3-dichloro-2-methylpentanal.
What is the SMILES notation for 2,3-dichloro-2-methylpentanal?
The canonical SMILES for 2,3-dichloro-2-methylpentanal is CCC(Cl)C(C)(Cl)C=O.
What is the InChIKey of 2,3-dichloro-2-methylpentanal?
The InChIKey is RLOIHMWUBAJEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10Cl2O/c1-3-5(7)6(2,8)4-9/h4-5H,3H2,1-2H3.
What are the key properties of 2,3-dichloro-2-methylpentanal?
2,3-dichloro-2-methylpentanal has a molecular weight of 169.05 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-2-methylpentanal is sourced from PubChem (CID 12586422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).