2-chloro-3-methylpentanal

C6H11ClO — CID 21496412

IUPAC2-chloro-3-methylpentanal
SMILESCCC(C)C(Cl)C=O
InChIInChI=1S/C6H11ClO/c1-3-5(2)6(7)4-8/h4-6H,3H2,1-2H3
InChIKeyWSXHRCTYVHCOCH-UHFFFAOYSA-N
MW134.61 g/mol
LogP1.84
Rot. Bonds3

About 2-chloro-3-methylpentanal

2-chloro-3-methylpentanal (PubChem CID 21496412) has the molecular formula C6H11ClO and a molecular weight of 134.61 g/mol. Its IUPAC name is 2-chloro-3-methylpentanal.

Molecular Properties

Compound Name2-chloro-3-methylpentanal
PubChem CID21496412
Molecular FormulaC6H11ClO
Molecular Weight134.61 g/mol
Exact Mass134.05
IUPAC Name2-chloro-3-methylpentanal
SMILESCCC(C)C(Cl)C=O
InChIInChI=1S/C6H11ClO/c1-3-5(2)6(7)4-8/h4-6H,3H2,1-2H3
InChIKeyWSXHRCTYVHCOCH-UHFFFAOYSA-N
XLogP1.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.61
LogP ≤ 51.84
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-chloro-3-methylpentanal?
The IUPAC name of 2-chloro-3-methylpentanal (CID 21496412) is 2-chloro-3-methylpentanal.
What is the SMILES notation for 2-chloro-3-methylpentanal?
The canonical SMILES for 2-chloro-3-methylpentanal is CCC(C)C(Cl)C=O.
What is the InChIKey of 2-chloro-3-methylpentanal?
The InChIKey is WSXHRCTYVHCOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO/c1-3-5(2)6(7)4-8/h4-6H,3H2,1-2H3.
What are the key properties of 2-chloro-3-methylpentanal?
2-chloro-3-methylpentanal has a molecular weight of 134.61 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methylpentanal is sourced from PubChem (CID 21496412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).