1-O-[(E)-but-2-enyl] 5-O-(2,2-dichloroethyl) pentanedioate

C11H16Cl2O4 — CID 91705700

IUPAC1-O-[(E)-but-2-enyl] 5-O-(2,2-dichloroethyl) pentanedioate
SMILESC/C=C/COC(=O)CCCC(=O)OCC(Cl)Cl
InChIInChI=1S/C11H16Cl2O4/c1-2-3-7-16-10(14)5-4-6-11(15)17-8-9(12)13/h2-3,9H,4-8H2,1H3/b3-2+
InChIKeyUWSVGAFJFIRWOX-NSCUHMNNSA-N
MW283.15 g/mol
LogP2.62
Rot. Bonds8

About 1-O-[(E)-but-2-enyl] 5-O-(2,2-dichloroethyl) pentanedioate

1-O-[(E)-but-2-enyl] 5-O-(2,2-dichloroethyl) pentanedioate (PubChem CID 91705700) has the molecular formula C11H16Cl2O4 and a molecular weight of 283.15 g/mol. Its IUPAC name is 1-O-[(E)-but-2-enyl] 5-O-(2,2-dichloroethyl) pentanedioate.

Molecular Properties

Compound Name1-O-[(E)-but-2-enyl] 5-O-(2,2-dichloroethyl) pentanedioate
PubChem CID91705700
Molecular FormulaC11H16Cl2O4
Molecular Weight283.15 g/mol
Exact Mass282.04
IUPAC Name1-O-[(E)-but-2-enyl] 5-O-(2,2-dichloroethyl) pentanedioate
SMILESC/C=C/COC(=O)CCCC(=O)OCC(Cl)Cl
InChIInChI=1S/C11H16Cl2O4/c1-2-3-7-16-10(14)5-4-6-11(15)17-8-9(12)13/h2-3,9H,4-8H2,1H3/b3-2+
InChIKeyUWSVGAFJFIRWOX-NSCUHMNNSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.15
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Glutaric acid, 3-methylbut-2-en-1-yl 2,2-dichloroethyl ester
CID 91694909
Glutaric acid, but-3-en-2-yl 2,2-dichloroethyl ester
CID 91705684
Glutaric acid, hex-2-en-1-yl 2,2-dichloroethyl ester
CID 91707105
Glutaric acid, 2,2-dichloroethyl oct-3-en-2-yl ester
CID 91707266
Glutaric acid, hexa-1,5-dien-3-yl 2,2-dichloroethyl ester
CID 91709039
Glutaric acid, 2,2-dichloroethyl geranyl ester
CID 91694944
Glutaric acid, 2,2-dichloroethyl neryl ester
CID 91694949
Glutaric acid, di(but-2-en-1-yl) ester
CID 91705660
Glutaric acid, but-2-en-1-yl ethyl ester
CID 91708034
Bis(but-2-enyl) pentanedioate
CID 141226521

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-but-2-enyl] 5-O-(2,2-dichloroethyl) pentanedioate?
The IUPAC name of 1-O-[(E)-but-2-enyl] 5-O-(2,2-dichloroethyl) pentanedioate (CID 91705700) is 1-O-[(E)-but-2-enyl] 5-O-(2,2-dichloroethyl) pentanedioate.
What is the SMILES notation for 1-O-[(E)-but-2-enyl] 5-O-(2,2-dichloroethyl) pentanedioate?
The canonical SMILES for 1-O-[(E)-but-2-enyl] 5-O-(2,2-dichloroethyl) pentanedioate is C/C=C/COC(=O)CCCC(=O)OCC(Cl)Cl.
What is the InChIKey of 1-O-[(E)-but-2-enyl] 5-O-(2,2-dichloroethyl) pentanedioate?
The InChIKey is UWSVGAFJFIRWOX-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H16Cl2O4/c1-2-3-7-16-10(14)5-4-6-11(15)17-8-9(12)13/h2-3,9H,4-8H2,1H3/b3-2+.
What are the key properties of 1-O-[(E)-but-2-enyl] 5-O-(2,2-dichloroethyl) pentanedioate?
1-O-[(E)-but-2-enyl] 5-O-(2,2-dichloroethyl) pentanedioate has a molecular weight of 283.15 g/mol, XLogP of 2.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-but-2-enyl] 5-O-(2,2-dichloroethyl) pentanedioate is sourced from PubChem (CID 91705700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).