4-O-(2-chloroethyl) 1-O-ethyl (E)-but-2-enedioate

C8H11ClO4 — CID 91713068

IUPAC4-O-(2-chloroethyl) 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCCCl
InChIInChI=1S/C8H11ClO4/c1-2-12-7(10)3-4-8(11)13-6-5-9/h3-4H,2,5-6H2,1H3/b4-3+
InChIKeyPHPBLWLUJWGQML-ONEGZZNKSA-N
MW206.62 g/mol
LogP0.89
Rot. Bonds5

About 4-O-(2-chloroethyl) 1-O-ethyl (E)-but-2-enedioate

4-O-(2-chloroethyl) 1-O-ethyl (E)-but-2-enedioate (PubChem CID 91713068) has the molecular formula C8H11ClO4 and a molecular weight of 206.62 g/mol. Its IUPAC name is 4-O-(2-chloroethyl) 1-O-ethyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2-chloroethyl) 1-O-ethyl (E)-but-2-enedioate
PubChem CID91713068
Molecular FormulaC8H11ClO4
Molecular Weight206.62 g/mol
Exact Mass206.03
IUPAC Name4-O-(2-chloroethyl) 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCCCl
InChIInChI=1S/C8H11ClO4/c1-2-12-7(10)3-4-8(11)13-6-5-9/h3-4H,2,5-6H2,1H3/b4-3+
InChIKeyPHPBLWLUJWGQML-ONEGZZNKSA-N
XLogP0.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.62
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl fumarate
CID 638144
Diethyl Maleate
CID 5271566
Diethyl Chloromaleate
CID 5354638
Fumaric acid, bis(2-(2-chloroethoxy)ethyl) ester
CID 6434783
2-Propenoic acid, butyl ester, polymer with chloroethene
CID 168409
2-Butenedioic acid, 2-chloro-, diethyl ester, (Z)-
CID 5359088
Fumaric acid, bis(2-chloroethyl) ester
CID 5354185
Bis(2-chloroethyl) (2Z)-2-butenedioate
CID 6433436
Crotonic acid, 2-chloroallyl ester
CID 6434378
Ethyl 4-chloro-3-ethoxy-2-butenoate
CID 6438321
Maleic acid, chloro-, bis(2-chloroethyl) ester
CID 6434756
Ethyl 4-chlorobut-2-enoate
CID 71354151

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-chloroethyl) 1-O-ethyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(2-chloroethyl) 1-O-ethyl (E)-but-2-enedioate (CID 91713068) is 4-O-(2-chloroethyl) 1-O-ethyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2-chloroethyl) 1-O-ethyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2-chloroethyl) 1-O-ethyl (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCCCl.
What is the InChIKey of 4-O-(2-chloroethyl) 1-O-ethyl (E)-but-2-enedioate?
The InChIKey is PHPBLWLUJWGQML-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H11ClO4/c1-2-12-7(10)3-4-8(11)13-6-5-9/h3-4H,2,5-6H2,1H3/b4-3+.
What are the key properties of 4-O-(2-chloroethyl) 1-O-ethyl (E)-but-2-enedioate?
4-O-(2-chloroethyl) 1-O-ethyl (E)-but-2-enedioate has a molecular weight of 206.62 g/mol, XLogP of 0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-chloroethyl) 1-O-ethyl (E)-but-2-enedioate is sourced from PubChem (CID 91713068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).