chloro 3-methylbut-2-enoate

C5H7ClO2 — CID 87097561

IUPACchloro 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCl
InChIInChI=1S/C5H7ClO2/c1-4(2)3-5(7)8-6/h3H,1-2H3
InChIKeyVWHKNUXNRVOEBF-UHFFFAOYSA-N
MW134.56 g/mol
LogP1.65
Rot. Bonds1

About chloro 3-methylbut-2-enoate

chloro 3-methylbut-2-enoate (PubChem CID 87097561) has the molecular formula C5H7ClO2 and a molecular weight of 134.56 g/mol. Its IUPAC name is chloro 3-methylbut-2-enoate.

Molecular Properties

Compound Namechloro 3-methylbut-2-enoate
PubChem CID87097561
Molecular FormulaC5H7ClO2
Molecular Weight134.56 g/mol
Exact Mass134.01
IUPAC Namechloro 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCl
InChIInChI=1S/C5H7ClO2/c1-4(2)3-5(7)8-6/h3H,1-2H3
InChIKeyVWHKNUXNRVOEBF-UHFFFAOYSA-N
XLogP1.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.56
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloro 3-methylbut-2-enoate?
The IUPAC name of chloro 3-methylbut-2-enoate (CID 87097561) is chloro 3-methylbut-2-enoate.
What is the SMILES notation for chloro 3-methylbut-2-enoate?
The canonical SMILES for chloro 3-methylbut-2-enoate is CC(C)=CC(=O)OCl.
What is the InChIKey of chloro 3-methylbut-2-enoate?
The InChIKey is VWHKNUXNRVOEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClO2/c1-4(2)3-5(7)8-6/h3H,1-2H3.
What are the key properties of chloro 3-methylbut-2-enoate?
chloro 3-methylbut-2-enoate has a molecular weight of 134.56 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 3-methylbut-2-enoate is sourced from PubChem (CID 87097561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).