methyl (E)-3-chloroprop-2-enoate

C4H5ClO2 — CID 5352276

IUPACmethyl (E)-3-chloroprop-2-enoate
SMILESCOC(=O)/C=C/Cl
InChIInChI=1S/C4H5ClO2/c1-7-4(6)2-3-5/h2-3H,1H3/b3-2+
InChIKeyZLDNFLVIPPOXQL-NSCUHMNNSA-N
MW120.53 g/mol
LogP0.91
Rot. Bonds1

About methyl (E)-3-chloroprop-2-enoate

methyl (E)-3-chloroprop-2-enoate (PubChem CID 5352276) has the molecular formula C4H5ClO2 and a molecular weight of 120.53 g/mol. Its IUPAC name is methyl (E)-3-chloroprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-chloroprop-2-enoate
PubChem CID5352276
Molecular FormulaC4H5ClO2
Molecular Weight120.53 g/mol
Exact Mass120.00
IUPAC Namemethyl (E)-3-chloroprop-2-enoate
SMILESCOC(=O)/C=C/Cl
InChIInChI=1S/C4H5ClO2/c1-7-4(6)2-3-5/h2-3H,1H3/b3-2+
InChIKeyZLDNFLVIPPOXQL-NSCUHMNNSA-N
XLogP0.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.53
LogP ≤ 50.91
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 methyl (E)-3-chloroprop-2-enoate?
The IUPAC name of methyl (E)-3-chloroprop-2-enoate (CID 5352276) is methyl (E)-3-chloroprop-2-enoate.
What is the SMILES notation for methyl (E)-3-chloroprop-2-enoate?
The canonical SMILES for methyl (E)-3-chloroprop-2-enoate is COC(=O)/C=C/Cl.
What is the InChIKey of methyl (E)-3-chloroprop-2-enoate?
The InChIKey is ZLDNFLVIPPOXQL-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H5ClO2/c1-7-4(6)2-3-5/h2-3H,1H3/b3-2+.
What are the key properties of methyl (E)-3-chloroprop-2-enoate?
methyl (E)-3-chloroprop-2-enoate has a molecular weight of 120.53 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-chloroprop-2-enoate is sourced from PubChem (CID 5352276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).