(5-methyl-1-oxohexan-2-yl) hypochlorite

C7H13ClO2 — CID 87742666

IUPAC(5-methyl-1-oxohexan-2-yl) hypochlorite
SMILESCC(C)CCC(C=O)OCl
InChIInChI=1S/C7H13ClO2/c1-6(2)3-4-7(5-9)10-8/h5-7H,3-4H2,1-2H3
InChIKeyQCLZECKKPGNBOB-UHFFFAOYSA-N
MW164.63 g/mol
LogP2.16
Rot. Bonds5

About (5-methyl-1-oxohexan-2-yl) hypochlorite

(5-methyl-1-oxohexan-2-yl) hypochlorite (PubChem CID 87742666) has the molecular formula C7H13ClO2 and a molecular weight of 164.63 g/mol. Its IUPAC name is (5-methyl-1-oxohexan-2-yl) hypochlorite.

Molecular Properties

Compound Name(5-methyl-1-oxohexan-2-yl) hypochlorite
PubChem CID87742666
Molecular FormulaC7H13ClO2
Molecular Weight164.63 g/mol
Exact Mass164.06
IUPAC Name(5-methyl-1-oxohexan-2-yl) hypochlorite
SMILESCC(C)CCC(C=O)OCl
InChIInChI=1S/C7H13ClO2/c1-6(2)3-4-7(5-9)10-8/h5-7H,3-4H2,1-2H3
InChIKeyQCLZECKKPGNBOB-UHFFFAOYSA-N
XLogP2.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.63
LogP ≤ 52.16
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 (5-methyl-1-oxohexan-2-yl) hypochlorite?
The IUPAC name of (5-methyl-1-oxohexan-2-yl) hypochlorite (CID 87742666) is (5-methyl-1-oxohexan-2-yl) hypochlorite.
What is the SMILES notation for (5-methyl-1-oxohexan-2-yl) hypochlorite?
The canonical SMILES for (5-methyl-1-oxohexan-2-yl) hypochlorite is CC(C)CCC(C=O)OCl.
What is the InChIKey of (5-methyl-1-oxohexan-2-yl) hypochlorite?
The InChIKey is QCLZECKKPGNBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO2/c1-6(2)3-4-7(5-9)10-8/h5-7H,3-4H2,1-2H3.
What are the key properties of (5-methyl-1-oxohexan-2-yl) hypochlorite?
(5-methyl-1-oxohexan-2-yl) hypochlorite has a molecular weight of 164.63 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1-oxohexan-2-yl) hypochlorite is sourced from PubChem (CID 87742666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).