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

C10H15ClO4 — CID 91723634

IUPAC1-O-butyl 4-O-(2-chloroethyl) (E)-but-2-enedioate
SMILESCCCCOC(=O)/C=C/C(=O)OCCCl
InChIInChI=1S/C10H15ClO4/c1-2-3-7-14-9(12)4-5-10(13)15-8-6-11/h4-5H,2-3,6-8H2,1H3/b5-4+
InChIKeyYYWWZUYQNSOEEQ-SNAWJCMRSA-N
MW234.68 g/mol
LogP1.67
Rot. Bonds7

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

1-O-butyl 4-O-(2-chloroethyl) (E)-but-2-enedioate (PubChem CID 91723634) has the molecular formula C10H15ClO4 and a molecular weight of 234.68 g/mol. Its IUPAC name is 1-O-butyl 4-O-(2-chloroethyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-(2-chloroethyl) (E)-but-2-enedioate
PubChem CID91723634
Molecular FormulaC10H15ClO4
Molecular Weight234.68 g/mol
Exact Mass234.07
IUPAC Name1-O-butyl 4-O-(2-chloroethyl) (E)-but-2-enedioate
SMILESCCCCOC(=O)/C=C/C(=O)OCCCl
InChIInChI=1S/C10H15ClO4/c1-2-3-7-14-9(12)4-5-10(13)15-8-6-11/h4-5H,2-3,6-8H2,1H3/b5-4+
InChIKeyYYWWZUYQNSOEEQ-SNAWJCMRSA-N
XLogP1.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.68
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
Maleic acid, chloro-, bis(2-chloroethyl) ester
CID 6434756
Ethyl 4-chlorobut-2-enoate
CID 71354151
Chloroethene;ethenyl acetate;furan-2,5-dione
CID 168281
Ethenyl chloroacetate--ethyl prop-2-enoate (1/1)
CID 168534
Butyl prop-2-enoate;ethenyl 2-chloroacetate;ethyl prop-2-enoate
CID 168753

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-(2-chloroethyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-butyl 4-O-(2-chloroethyl) (E)-but-2-enedioate (CID 91723634) is 1-O-butyl 4-O-(2-chloroethyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-butyl 4-O-(2-chloroethyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-butyl 4-O-(2-chloroethyl) (E)-but-2-enedioate is CCCCOC(=O)/C=C/C(=O)OCCCl.
What is the InChIKey of 1-O-butyl 4-O-(2-chloroethyl) (E)-but-2-enedioate?
The InChIKey is YYWWZUYQNSOEEQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H15ClO4/c1-2-3-7-14-9(12)4-5-10(13)15-8-6-11/h4-5H,2-3,6-8H2,1H3/b5-4+.
What are the key properties of 1-O-butyl 4-O-(2-chloroethyl) (E)-but-2-enedioate?
1-O-butyl 4-O-(2-chloroethyl) (E)-but-2-enedioate has a molecular weight of 234.68 g/mol, XLogP of 1.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-(2-chloroethyl) (E)-but-2-enedioate is sourced from PubChem (CID 91723634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).