1-chloroethyl (E)-but-2-enoate

C6H9ClO2 — CID 13050130

IUPAC1-chloroethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OC(C)Cl
InChIInChI=1S/C6H9ClO2/c1-3-4-6(8)9-5(2)7/h3-5H,1-2H3/b4-3+
InChIKeyLMCHSKQPVDMGBZ-ONEGZZNKSA-N
MW148.59 g/mol
LogP1.69
Rot. Bonds2

About 1-chloroethyl (E)-but-2-enoate

1-chloroethyl (E)-but-2-enoate (PubChem CID 13050130) has the molecular formula C6H9ClO2 and a molecular weight of 148.59 g/mol. Its IUPAC name is 1-chloroethyl (E)-but-2-enoate.

Molecular Properties

Compound Name1-chloroethyl (E)-but-2-enoate
PubChem CID13050130
Molecular FormulaC6H9ClO2
Molecular Weight148.59 g/mol
Exact Mass148.03
IUPAC Name1-chloroethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OC(C)Cl
InChIInChI=1S/C6H9ClO2/c1-3-4-6(8)9-5(2)7/h3-5H,1-2H3/b4-3+
InChIKeyLMCHSKQPVDMGBZ-ONEGZZNKSA-N
XLogP1.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.59
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl (E)-but-2-enoate?
The IUPAC name of 1-chloroethyl (E)-but-2-enoate (CID 13050130) is 1-chloroethyl (E)-but-2-enoate.
What is the SMILES notation for 1-chloroethyl (E)-but-2-enoate?
The canonical SMILES for 1-chloroethyl (E)-but-2-enoate is C/C=C/C(=O)OC(C)Cl.
What is the InChIKey of 1-chloroethyl (E)-but-2-enoate?
The InChIKey is LMCHSKQPVDMGBZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H9ClO2/c1-3-4-6(8)9-5(2)7/h3-5H,1-2H3/b4-3+.
What are the key properties of 1-chloroethyl (E)-but-2-enoate?
1-chloroethyl (E)-but-2-enoate has a molecular weight of 148.59 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl (E)-but-2-enoate is sourced from PubChem (CID 13050130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).