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

C11H17ClO4 — CID 91721896

IUPAC1-O-butyl 4-O-(2-chloropropyl) (E)-but-2-enedioate
SMILESCCCCOC(=O)/C=C/C(=O)OCC(C)Cl
InChIInChI=1S/C11H17ClO4/c1-3-4-7-15-10(13)5-6-11(14)16-8-9(2)12/h5-6,9H,3-4,7-8H2,1-2H3/b6-5+
InChIKeyDGWPOGSZJVYMBF-AATRIKPKSA-N
MW248.71 g/mol
LogP2.06
Rot. Bonds7

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

1-O-butyl 4-O-(2-chloropropyl) (E)-but-2-enedioate (PubChem CID 91721896) has the molecular formula C11H17ClO4 and a molecular weight of 248.71 g/mol. Its IUPAC name is 1-O-butyl 4-O-(2-chloropropyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-(2-chloropropyl) (E)-but-2-enedioate
PubChem CID91721896
Molecular FormulaC11H17ClO4
Molecular Weight248.71 g/mol
Exact Mass248.08
IUPAC Name1-O-butyl 4-O-(2-chloropropyl) (E)-but-2-enedioate
SMILESCCCCOC(=O)/C=C/C(=O)OCC(C)Cl
InChIInChI=1S/C11H17ClO4/c1-3-4-7-15-10(13)5-6-11(14)16-8-9(2)12/h5-6,9H,3-4,7-8H2,1-2H3/b6-5+
InChIKeyDGWPOGSZJVYMBF-AATRIKPKSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.06
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

Dibutyl maleate
CID 5271569
Dibutyl fumarate
CID 5271570
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
Dibutyl but-2-enedioate
CID 7774
Fumaric acid, bis(2-chloroethyl) ester
CID 5354185
Bis(2-chloroethyl) (2Z)-2-butenedioate
CID 6433436
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

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-(2-chloropropyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-butyl 4-O-(2-chloropropyl) (E)-but-2-enedioate (CID 91721896) is 1-O-butyl 4-O-(2-chloropropyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-butyl 4-O-(2-chloropropyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-butyl 4-O-(2-chloropropyl) (E)-but-2-enedioate is CCCCOC(=O)/C=C/C(=O)OCC(C)Cl.
What is the InChIKey of 1-O-butyl 4-O-(2-chloropropyl) (E)-but-2-enedioate?
The InChIKey is DGWPOGSZJVYMBF-AATRIKPKSA-N. The full InChI is InChI=1S/C11H17ClO4/c1-3-4-7-15-10(13)5-6-11(14)16-8-9(2)12/h5-6,9H,3-4,7-8H2,1-2H3/b6-5+.
What are the key properties of 1-O-butyl 4-O-(2-chloropropyl) (E)-but-2-enedioate?
1-O-butyl 4-O-(2-chloropropyl) (E)-but-2-enedioate has a molecular weight of 248.71 g/mol, XLogP of 2.06, 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-chloropropyl) (E)-but-2-enedioate is sourced from PubChem (CID 91721896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).