4-methylheptanoyl chloride

C8H15ClO — CID 14234515

IUPAC4-methylheptanoyl chloride
SMILESCCCC(C)CCC(=O)Cl
InChIInChI=1S/C8H15ClO/c1-3-4-7(2)5-6-8(9)10/h7H,3-6H2,1-2H3
InChIKeyXOHONTCUBUWVAA-UHFFFAOYSA-N
MW162.66 g/mol
LogP2.97
Rot. Bonds5

About 4-methylheptanoyl chloride

4-methylheptanoyl chloride (PubChem CID 14234515) has the molecular formula C8H15ClO and a molecular weight of 162.66 g/mol. Its IUPAC name is 4-methylheptanoyl chloride.

Molecular Properties

Compound Name4-methylheptanoyl chloride
PubChem CID14234515
Molecular FormulaC8H15ClO
Molecular Weight162.66 g/mol
Exact Mass162.08
IUPAC Name4-methylheptanoyl chloride
SMILESCCCC(C)CCC(=O)Cl
InChIInChI=1S/C8H15ClO/c1-3-4-7(2)5-6-8(9)10/h7H,3-6H2,1-2H3
InChIKeyXOHONTCUBUWVAA-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'}

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Related Compounds

(6R)-6-methylnonan-3-one
CID 11805013
2-hydroxy-6-methylnonan-3-one
CID 123192108
4,8-dimethylundecanoic acid
CID 25230729
4-methylheptane
CID 91413347
4-methylheptane
CID 11512
8-methylhexadecanedioyl dichloride
CID 139686539
ethyl 5-chloro-2-methyl-5-oxopentanoate
CID 13065957
6-methylnon-1-en-3-one
CID 173408928
4-methylheptane;propane
CID 142171269
2-aminoacetic acid;4-methylheptane
CID 143106228
(5R,9R)-5,9,13-trimethyltetradecanoyl chloride
CID 118035354
(6S)-6,10-dimethyltridecan-2-one
CID 87377837

Frequently Asked Questions

What is the IUPAC name of 4-methylheptanoyl chloride?
The IUPAC name of 4-methylheptanoyl chloride (CID 14234515) is 4-methylheptanoyl chloride.
What is the SMILES notation for 4-methylheptanoyl chloride?
The canonical SMILES for 4-methylheptanoyl chloride is CCCC(C)CCC(=O)Cl.
What is the InChIKey of 4-methylheptanoyl chloride?
The InChIKey is XOHONTCUBUWVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO/c1-3-4-7(2)5-6-8(9)10/h7H,3-6H2,1-2H3.
What are the key properties of 4-methylheptanoyl chloride?
4-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 4-methylheptanoyl chloride is sourced from PubChem (CID 14234515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).