3-chloro-3-methylbutanoyl chloride

C5H8Cl2O — CID 11344131

IUPAC3-chloro-3-methylbutanoyl chloride
SMILESCC(C)(Cl)CC(=O)Cl
InChIInChI=1S/C5H8Cl2O/c1-5(2,7)3-4(6)8/h3H2,1-2H3
InChIKeyAZPPHLVBLRYYFH-UHFFFAOYSA-N
MW155.02 g/mol
LogP2.16
Rot. Bonds2

About 3-chloro-3-methylbutanoyl chloride

3-chloro-3-methylbutanoyl chloride (PubChem CID 11344131) has the molecular formula C5H8Cl2O and a molecular weight of 155.02 g/mol. Its IUPAC name is 3-chloro-3-methylbutanoyl chloride.

Molecular Properties

Compound Name3-chloro-3-methylbutanoyl chloride
PubChem CID11344131
Molecular FormulaC5H8Cl2O
Molecular Weight155.02 g/mol
Exact Mass154.00
IUPAC Name3-chloro-3-methylbutanoyl chloride
SMILESCC(C)(Cl)CC(=O)Cl
InChIInChI=1S/C5H8Cl2O/c1-5(2,7)3-4(6)8/h3H2,1-2H3
InChIKeyAZPPHLVBLRYYFH-UHFFFAOYSA-N
XLogP2.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.02
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methylethane-1,1,2-tricarbonyl chloride
CID 140524572
2-fluoro-2-methylbutanedioyl dichloride
CID 19349889
3-amino-3-methylpentanoyl chloride;hydrochloride
CID 18372009
potassium;3,3-dimethylhexanoyl chloride;hydroxide
CID 143631773
2-chloro-2-methylbutane;methanol
CID 88619841
4,4,4-trideuterio-3,3-bis(trideuteriomethyl)butanoyl chloride
CID 169438694
6-bromo-3,3,5,5-tetramethylhexanoyl chloride
CID 87329367
3,3-dimethyloctanoyl chloride
CID 56622990
3-chloro-3-methylpentanoic acid
CID 13378180
3,3-dichlorobutanoic acid
CID 56997062
2-(trifluoromethyl)butanoyl chloride
CID 87603675
3-formamido-3-methylpentanoyl chloride
CID 90950159

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-methylbutanoyl chloride?
The IUPAC name of 3-chloro-3-methylbutanoyl chloride (CID 11344131) is 3-chloro-3-methylbutanoyl chloride.
What is the SMILES notation for 3-chloro-3-methylbutanoyl chloride?
The canonical SMILES for 3-chloro-3-methylbutanoyl chloride is CC(C)(Cl)CC(=O)Cl.
What is the InChIKey of 3-chloro-3-methylbutanoyl chloride?
The InChIKey is AZPPHLVBLRYYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Cl2O/c1-5(2,7)3-4(6)8/h3H2,1-2H3.
What are the key properties of 3-chloro-3-methylbutanoyl chloride?
3-chloro-3-methylbutanoyl chloride has a molecular weight of 155.02 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-methylbutanoyl chloride is sourced from PubChem (CID 11344131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).