6-methylheptanoyl chloride

C8H15ClO — CID 10986572

IUPAC6-methylheptanoyl chloride
SMILESCC(C)CCCCC(=O)Cl
InChIInChI=1S/C8H15ClO/c1-7(2)5-3-4-6-8(9)10/h7H,3-6H2,1-2H3
InChIKeyWNWVCOXFUHCXJQ-UHFFFAOYSA-N
MW162.66 g/mol
LogP2.97
Rot. Bonds5

About 6-methylheptanoyl chloride

6-methylheptanoyl chloride (PubChem CID 10986572) has the molecular formula C8H15ClO and a molecular weight of 162.66 g/mol. Its IUPAC name is 6-methylheptanoyl chloride.

Molecular Properties

Compound Name6-methylheptanoyl chloride
PubChem CID10986572
Molecular FormulaC8H15ClO
Molecular Weight162.66 g/mol
Exact Mass162.08
IUPAC Name6-methylheptanoyl chloride
SMILESCC(C)CCCCC(=O)Cl
InChIInChI=1S/C8H15ClO/c1-7(2)5-3-4-6-8(9)10/h7H,3-6H2,1-2H3
InChIKeyWNWVCOXFUHCXJQ-UHFFFAOYSA-N
XLogP2.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.66
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methylheptanoyl chloride?
The IUPAC name of 6-methylheptanoyl chloride (CID 10986572) is 6-methylheptanoyl chloride.
What is the SMILES notation for 6-methylheptanoyl chloride?
The canonical SMILES for 6-methylheptanoyl chloride is CC(C)CCCCC(=O)Cl.
What is the InChIKey of 6-methylheptanoyl chloride?
The InChIKey is WNWVCOXFUHCXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO/c1-7(2)5-3-4-6-8(9)10/h7H,3-6H2,1-2H3.
What are the key properties of 6-methylheptanoyl chloride?
6-methylheptanoyl chloride has a molecular weight of 162.66 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptanoyl chloride is sourced from PubChem (CID 10986572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).