2-chlorobutanoic acid;ethyl acetate

C8H15ClO4 — CID 161175500

IUPAC2-chlorobutanoic acid;ethyl acetate
SMILESCCC(Cl)C(=O)O.CCOC(C)=O
InChIInChI=1S/C4H7ClO2.C4H8O2/c1-2-3(5)4(6)7;1-3-6-4(2)5/h3H,2H2,1H3,(H,6,7);3H2,1-2H3
InChIKeyURTDHOFHBYBRFE-UHFFFAOYSA-N
MW210.66 g/mol
LogP1.66
Rot. Bonds3

About 2-chlorobutanoic acid;ethyl acetate

2-chlorobutanoic acid;ethyl acetate (PubChem CID 161175500) has the molecular formula C8H15ClO4 and a molecular weight of 210.66 g/mol. Its IUPAC name is 2-chlorobutanoic acid;ethyl acetate.

Molecular Properties

Compound Name2-chlorobutanoic acid;ethyl acetate
PubChem CID161175500
Molecular FormulaC8H15ClO4
Molecular Weight210.66 g/mol
Exact Mass210.07
IUPAC Name2-chlorobutanoic acid;ethyl acetate
SMILESCCC(Cl)C(=O)O.CCOC(C)=O
InChIInChI=1S/C4H7ClO2.C4H8O2/c1-2-3(5)4(6)7;1-3-6-4(2)5/h3H,2H2,1H3,(H,6,7);3H2,1-2H3
InChIKeyURTDHOFHBYBRFE-UHFFFAOYSA-N
XLogP1.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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sodium;chloroform;ethyl acetate;hydride
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dichloromethane;ethane;ethyl acetate
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CID 174593363
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CID 161411340
bis(butan-2-ol);ethyl acetate
CID 139558654
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CID 23298224
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CID 172996515
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Frequently Asked Questions

What is the IUPAC name of 2-chlorobutanoic acid;ethyl acetate?
The IUPAC name of 2-chlorobutanoic acid;ethyl acetate (CID 161175500) is 2-chlorobutanoic acid;ethyl acetate.
What is the SMILES notation for 2-chlorobutanoic acid;ethyl acetate?
The canonical SMILES for 2-chlorobutanoic acid;ethyl acetate is CCC(Cl)C(=O)O.CCOC(C)=O.
What is the InChIKey of 2-chlorobutanoic acid;ethyl acetate?
The InChIKey is URTDHOFHBYBRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO2.C4H8O2/c1-2-3(5)4(6)7;1-3-6-4(2)5/h3H,2H2,1H3,(H,6,7);3H2,1-2H3.
What are the key properties of 2-chlorobutanoic acid;ethyl acetate?
2-chlorobutanoic acid;ethyl acetate has a molecular weight of 210.66 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobutanoic acid;ethyl acetate is sourced from PubChem (CID 161175500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).