ethyl 2-chloroprop-2-enoate

C5H7ClO2 — CID 12708

IUPACethyl 2-chloroprop-2-enoate
SMILESC=C(Cl)C(=O)OCC
InChIInChI=1S/C5H7ClO2/c1-3-8-5(7)4(2)6/h2-3H2,1H3
InChIKeyCVUNPKSKGHPMSY-UHFFFAOYSA-N
MW134.56 g/mol
LogP1.30
Rot. Bonds2

About ethyl 2-chloroprop-2-enoate

ethyl 2-chloroprop-2-enoate (PubChem CID 12708) has the molecular formula C5H7ClO2 and a molecular weight of 134.56 g/mol. Its IUPAC name is ethyl 2-chloroprop-2-enoate.

Molecular Properties

Compound Nameethyl 2-chloroprop-2-enoate
PubChem CID12708
Molecular FormulaC5H7ClO2
Molecular Weight134.56 g/mol
Exact Mass134.01
IUPAC Nameethyl 2-chloroprop-2-enoate
SMILESC=C(Cl)C(=O)OCC
InChIInChI=1S/C5H7ClO2/c1-3-8-5(7)4(2)6/h2-3H2,1H3
InChIKeyCVUNPKSKGHPMSY-UHFFFAOYSA-N
XLogP1.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.56
LogP ≤ 51.30
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloroprop-2-enoate?
The IUPAC name of ethyl 2-chloroprop-2-enoate (CID 12708) is ethyl 2-chloroprop-2-enoate.
What is the SMILES notation for ethyl 2-chloroprop-2-enoate?
The canonical SMILES for ethyl 2-chloroprop-2-enoate is C=C(Cl)C(=O)OCC.
What is the InChIKey of ethyl 2-chloroprop-2-enoate?
The InChIKey is CVUNPKSKGHPMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClO2/c1-3-8-5(7)4(2)6/h2-3H2,1H3.
What are the key properties of ethyl 2-chloroprop-2-enoate?
ethyl 2-chloroprop-2-enoate has a molecular weight of 134.56 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloroprop-2-enoate is sourced from PubChem (CID 12708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).