3-chloro-2-methylbut-3-enoic acid;ethenyl acetate

C9H13ClO4 — CID 174859664

IUPAC3-chloro-2-methylbut-3-enoic acid;ethenyl acetate
SMILESC=C(Cl)C(C)C(=O)O.C=COC(C)=O
InChIInChI=1S/C5H7ClO2.C4H6O2/c1-3(4(2)6)5(7)8;1-3-6-4(2)5/h3H,2H2,1H3,(H,7,8);3H,1H2,2H3
InChIKeyFBYUVUJVUIKDOB-UHFFFAOYSA-N
MW220.65 g/mol
LogP2.15
Rot. Bonds3

About 3-chloro-2-methylbut-3-enoic acid;ethenyl acetate

3-chloro-2-methylbut-3-enoic acid;ethenyl acetate (PubChem CID 174859664) has the molecular formula C9H13ClO4 and a molecular weight of 220.65 g/mol. Its IUPAC name is 3-chloro-2-methylbut-3-enoic acid;ethenyl acetate.

Molecular Properties

Compound Name3-chloro-2-methylbut-3-enoic acid;ethenyl acetate
PubChem CID174859664
Molecular FormulaC9H13ClO4
Molecular Weight220.65 g/mol
Exact Mass220.05
IUPAC Name3-chloro-2-methylbut-3-enoic acid;ethenyl acetate
SMILESC=C(Cl)C(C)C(=O)O.C=COC(C)=O
InChIInChI=1S/C5H7ClO2.C4H6O2/c1-3(4(2)6)5(7)8;1-3-6-4(2)5/h3H,2H2,1H3,(H,7,8);3H,1H2,2H3
InChIKeyFBYUVUJVUIKDOB-UHFFFAOYSA-N
XLogP2.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.65
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2,2-dichloroacetic acid;ethenyl acetate
CID 159202527
ethene;ethenyl acetate;2-hydroxypropanoic acid
CID 174695365
ethenyl acetate
CID 7904
3-ethenoxy-2-methyl-3-oxopropanoic acid
CID 139933111
carbonofluoridic acid;ethenyl acetate
CID 157176220
dichloromethane;ethenyl acetate
CID 86614662
ethane;ethenyl acetate;2-methylbutanoic acid
CID 174248174
ethene;ethenyl acetate;hydrofluoride
CID 158693082
bis((Z)-but-2-enedioic acid);ethenyl acetate
CID 172778933
acetic acid;acetyl acetate;ethenyl acetate
CID 158501483
ethenyl acetate;formic acid
CID 175608061
ethenyl acetate;methoxyethene
CID 18921270

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methylbut-3-enoic acid;ethenyl acetate?
The IUPAC name of 3-chloro-2-methylbut-3-enoic acid;ethenyl acetate (CID 174859664) is 3-chloro-2-methylbut-3-enoic acid;ethenyl acetate.
What is the SMILES notation for 3-chloro-2-methylbut-3-enoic acid;ethenyl acetate?
The canonical SMILES for 3-chloro-2-methylbut-3-enoic acid;ethenyl acetate is C=C(Cl)C(C)C(=O)O.C=COC(C)=O.
What is the InChIKey of 3-chloro-2-methylbut-3-enoic acid;ethenyl acetate?
The InChIKey is FBYUVUJVUIKDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClO2.C4H6O2/c1-3(4(2)6)5(7)8;1-3-6-4(2)5/h3H,2H2,1H3,(H,7,8);3H,1H2,2H3.
What are the key properties of 3-chloro-2-methylbut-3-enoic acid;ethenyl acetate?
3-chloro-2-methylbut-3-enoic acid;ethenyl acetate has a molecular weight of 220.65 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methylbut-3-enoic acid;ethenyl acetate is sourced from PubChem (CID 174859664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).