butanoic acid;2-methylpropanoyl chloride

C8H15ClO3 — CID 158101485

IUPACbutanoic acid;2-methylpropanoyl chloride
SMILESCC(C)C(=O)Cl.CCCC(=O)O
InChIInChI=1S/C4H7ClO.C4H8O2/c1-3(2)4(5)6;1-2-3-4(5)6/h3H,1-2H3;2-3H2,1H3,(H,5,6)
InChIKeyFPHTWMXYKKNUDI-UHFFFAOYSA-N
MW194.66 g/mol
LogP2.28
Rot. Bonds3

About butanoic acid;2-methylpropanoyl chloride

butanoic acid;2-methylpropanoyl chloride (PubChem CID 158101485) has the molecular formula C8H15ClO3 and a molecular weight of 194.66 g/mol. Its IUPAC name is butanoic acid;2-methylpropanoyl chloride.

Molecular Properties

Compound Namebutanoic acid;2-methylpropanoyl chloride
PubChem CID158101485
Molecular FormulaC8H15ClO3
Molecular Weight194.66 g/mol
Exact Mass194.07
IUPAC Namebutanoic acid;2-methylpropanoyl chloride
SMILESCC(C)C(=O)Cl.CCCC(=O)O
InChIInChI=1S/C4H7ClO.C4H8O2/c1-3(2)4(5)6;1-2-3-4(5)6/h3H,1-2H3;2-3H2,1H3,(H,5,6)
InChIKeyFPHTWMXYKKNUDI-UHFFFAOYSA-N
XLogP2.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butanoic acid;2-methylpropanoic acid
CID 87150327
butanoic acid;heptahydrofluoride
CID 172757824
dialuminum;butanoic acid
CID 175897781
butanoic acid;copper
CID 57425269
CID 87408506
CID 87408506
butanoic acid;dihydrochloride
CID 173423767
butanoic acid;praseodymium
CID 88777452
azane;butanoic acid
CID 175057491
butanoic acid;zirconium
CID 87090666
butanoic acid;mercury
CID 87059277
CID 88693438
CID 88693438
azane;butanoic acid
CID 173280540

Frequently Asked Questions

What is the IUPAC name of butanoic acid;2-methylpropanoyl chloride?
The IUPAC name of butanoic acid;2-methylpropanoyl chloride (CID 158101485) is butanoic acid;2-methylpropanoyl chloride.
What is the SMILES notation for butanoic acid;2-methylpropanoyl chloride?
The canonical SMILES for butanoic acid;2-methylpropanoyl chloride is CC(C)C(=O)Cl.CCCC(=O)O.
What is the InChIKey of butanoic acid;2-methylpropanoyl chloride?
The InChIKey is FPHTWMXYKKNUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO.C4H8O2/c1-3(2)4(5)6;1-2-3-4(5)6/h3H,1-2H3;2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;2-methylpropanoyl chloride?
butanoic acid;2-methylpropanoyl chloride has a molecular weight of 194.66 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;2-methylpropanoyl chloride is sourced from PubChem (CID 158101485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).