1-O-butyl 4-O-chloro 2-butyl-3-chlorobut-2-enedioate

C12H18Cl2O4 — CID 91483802

IUPAC1-O-butyl 4-O-chloro 2-butyl-3-chlorobut-2-enedioate
SMILESCCCCOC(=O)C(CCCC)=C(Cl)C(=O)OCl
InChIInChI=1S/C12H18Cl2O4/c1-3-5-7-9(10(13)12(16)18-14)11(15)17-8-6-4-2/h3-8H2,1-2H3
InChIKeyQISWWRBOLDYHMC-UHFFFAOYSA-N
MW297.18 g/mol
LogP3.71
Rot. Bonds8

About 1-O-butyl 4-O-chloro 2-butyl-3-chlorobut-2-enedioate

1-O-butyl 4-O-chloro 2-butyl-3-chlorobut-2-enedioate (PubChem CID 91483802) has the molecular formula C12H18Cl2O4 and a molecular weight of 297.18 g/mol. Its IUPAC name is 1-O-butyl 4-O-chloro 2-butyl-3-chlorobut-2-enedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-chloro 2-butyl-3-chlorobut-2-enedioate
PubChem CID91483802
Molecular FormulaC12H18Cl2O4
Molecular Weight297.18 g/mol
Exact Mass296.06
IUPAC Name1-O-butyl 4-O-chloro 2-butyl-3-chlorobut-2-enedioate
SMILESCCCCOC(=O)C(CCCC)=C(Cl)C(=O)OCl
InChIInChI=1S/C12H18Cl2O4/c1-3-5-7-9(10(13)12(16)18-14)11(15)17-8-6-4-2/h3-8H2,1-2H3
InChIKeyQISWWRBOLDYHMC-UHFFFAOYSA-N
XLogP3.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2Z)-2-(1-chloroethylidene)hept-6-enoate
CID 73293873
(6Z)-7-butyl-6-methyl-2,3,4,5-tetrahydrooxocin-8-one
CID 135022721
dimethyl (Z)-2,3-dibutylbut-2-enedioate
CID 13358207
Ethyl 2-chlorocyclopentene-1-carboxylate
CID 14902751
1-O-butyl 4-O-chloro (E)-2-butyl-3-chlorobut-2-enedioate
CID 18454953
Dibutyl cyclobutene-1,2-dicarboxylate
CID 21324528
1-O-butyl 4-O-ethyl (Z)-2-butyl-3-ethylbut-2-enedioate
CID 23073639
1-O-butyl 4-O-methyl (Z)-2-butyl-3-methylbut-2-enedioate
CID 23073664
4-[4,4-bis(2,2,2-trichloroethoxy)butyl]-3-methyl-2H-furan-5-one
CID 57642198
Dimethyl 2,3-dibutylbut-2-enedioate
CID 86118407
diethyl (Z)-2,3-dibutylbut-2-enedioate
CID 87558579
dibutyl (Z)-2,3-dibutylbut-2-enedioate
CID 87559557

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-chloro 2-butyl-3-chlorobut-2-enedioate?
The IUPAC name of 1-O-butyl 4-O-chloro 2-butyl-3-chlorobut-2-enedioate (CID 91483802) is 1-O-butyl 4-O-chloro 2-butyl-3-chlorobut-2-enedioate.
What is the SMILES notation for 1-O-butyl 4-O-chloro 2-butyl-3-chlorobut-2-enedioate?
The canonical SMILES for 1-O-butyl 4-O-chloro 2-butyl-3-chlorobut-2-enedioate is CCCCOC(=O)C(CCCC)=C(Cl)C(=O)OCl.
What is the InChIKey of 1-O-butyl 4-O-chloro 2-butyl-3-chlorobut-2-enedioate?
The InChIKey is QISWWRBOLDYHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2O4/c1-3-5-7-9(10(13)12(16)18-14)11(15)17-8-6-4-2/h3-8H2,1-2H3.
What are the key properties of 1-O-butyl 4-O-chloro 2-butyl-3-chlorobut-2-enedioate?
1-O-butyl 4-O-chloro 2-butyl-3-chlorobut-2-enedioate has a molecular weight of 297.18 g/mol, XLogP of 3.71, 8 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-chloro 2-butyl-3-chlorobut-2-enedioate is sourced from PubChem (CID 91483802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).