2,2-dimethylpentanoyl chloride

C7H13ClO — CID 519171

IUPAC2,2-dimethylpentanoyl chloride
SMILESCCCC(C)(C)C(=O)Cl
InChIInChI=1S/C7H13ClO/c1-4-5-7(2,3)6(8)9/h4-5H2,1-3H3
InChIKeyNUBKYCCXDNYHLQ-UHFFFAOYSA-N
MW148.63 g/mol
LogP2.58
Rot. Bonds3

About 2,2-dimethylpentanoyl chloride

2,2-dimethylpentanoyl chloride (PubChem CID 519171) has the molecular formula C7H13ClO and a molecular weight of 148.63 g/mol. Its IUPAC name is 2,2-dimethylpentanoyl chloride.

Molecular Properties

Compound Name2,2-dimethylpentanoyl chloride
PubChem CID519171
Molecular FormulaC7H13ClO
Molecular Weight148.63 g/mol
Exact Mass148.07
IUPAC Name2,2-dimethylpentanoyl chloride
SMILESCCCC(C)(C)C(=O)Cl
InChIInChI=1S/C7H13ClO/c1-4-5-7(2,3)6(8)9/h4-5H2,1-3H3
InChIKeyNUBKYCCXDNYHLQ-UHFFFAOYSA-N
XLogP2.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.63
LogP ≤ 52.58
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

3,3-Dimethylbutanoyl chloride
CID 81514
Pentanoyl chloride, 4-methyl-
CID 170008
2,2-Dimethylbutyryl chloride
CID 79958
2-Methylvaleryl chloride
CID 107385
2,2-diethylbutanoyl Chloride
CID 5097017
1-Methylcyclopentane-1-carbonyl chloride
CID 13205276
Neoheptanoyl chloride
CID 14921487
2-Ethyl-2-methylbutanoyl chloride
CID 11116219
5-Chloro-2,2-dimethylpentanoyl chloride
CID 54487005
2-Ethyl-2-propylpentanoyl chloride
CID 73555786
2,2-Dimethylcyclopropanecarbonyl chloride
CID 11007951
Dimethylcyclopropanecarbonyl chlo-ride
CID 22667759

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpentanoyl chloride?
The IUPAC name of 2,2-dimethylpentanoyl chloride (CID 519171) is 2,2-dimethylpentanoyl chloride.
What is the SMILES notation for 2,2-dimethylpentanoyl chloride?
The canonical SMILES for 2,2-dimethylpentanoyl chloride is CCCC(C)(C)C(=O)Cl.
What is the InChIKey of 2,2-dimethylpentanoyl chloride?
The InChIKey is NUBKYCCXDNYHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO/c1-4-5-7(2,3)6(8)9/h4-5H2,1-3H3.
What are the key properties of 2,2-dimethylpentanoyl chloride?
2,2-dimethylpentanoyl chloride has a molecular weight of 148.63 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpentanoyl chloride is sourced from PubChem (CID 519171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).