6-chloro-2-methylhexan-3-one

C7H13ClO — CID 14063416

IUPAC6-chloro-2-methylhexan-3-one
SMILESCC(C)C(=O)CCCCl
InChIInChI=1S/C7H13ClO/c1-6(2)7(9)4-3-5-8/h6H,3-5H2,1-2H3
InChIKeyTXSSNLJHPDNELJ-UHFFFAOYSA-N
MW148.63 g/mol
LogP2.23
Rot. Bonds4

About 6-chloro-2-methylhexan-3-one

6-chloro-2-methylhexan-3-one (PubChem CID 14063416) has the molecular formula C7H13ClO and a molecular weight of 148.63 g/mol. Its IUPAC name is 6-chloro-2-methylhexan-3-one.

Molecular Properties

Compound Name6-chloro-2-methylhexan-3-one
PubChem CID14063416
Molecular FormulaC7H13ClO
Molecular Weight148.63 g/mol
Exact Mass148.07
IUPAC Name6-chloro-2-methylhexan-3-one
SMILESCC(C)C(=O)CCCCl
InChIInChI=1S/C7H13ClO/c1-6(2)7(9)4-3-5-8/h6H,3-5H2,1-2H3
InChIKeyTXSSNLJHPDNELJ-UHFFFAOYSA-N
XLogP2.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.63
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methylhexan-3-one?
The IUPAC name of 6-chloro-2-methylhexan-3-one (CID 14063416) is 6-chloro-2-methylhexan-3-one.
What is the SMILES notation for 6-chloro-2-methylhexan-3-one?
The canonical SMILES for 6-chloro-2-methylhexan-3-one is CC(C)C(=O)CCCCl.
What is the InChIKey of 6-chloro-2-methylhexan-3-one?
The InChIKey is TXSSNLJHPDNELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO/c1-6(2)7(9)4-3-5-8/h6H,3-5H2,1-2H3.
What are the key properties of 6-chloro-2-methylhexan-3-one?
6-chloro-2-methylhexan-3-one has a molecular weight of 148.63 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methylhexan-3-one is sourced from PubChem (CID 14063416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).