5-O-but-3-en-2-yl 1-O-(2,2-dichloroethyl) pentanedioate

C11H16Cl2O4 — CID 91705684

IUPAC5-O-but-3-en-2-yl 1-O-(2,2-dichloroethyl) pentanedioate
SMILESC=CC(C)OC(=O)CCCC(=O)OCC(Cl)Cl
InChIInChI=1S/C11H16Cl2O4/c1-3-8(2)17-11(15)6-4-5-10(14)16-7-9(12)13/h3,8-9H,1,4-7H2,2H3
InChIKeyGLETVGMXLXJBAE-UHFFFAOYSA-N
MW283.15 g/mol
LogP2.62
Rot. Bonds8

About 5-O-but-3-en-2-yl 1-O-(2,2-dichloroethyl) pentanedioate

5-O-but-3-en-2-yl 1-O-(2,2-dichloroethyl) pentanedioate (PubChem CID 91705684) has the molecular formula C11H16Cl2O4 and a molecular weight of 283.15 g/mol. Its IUPAC name is 5-O-but-3-en-2-yl 1-O-(2,2-dichloroethyl) pentanedioate.

Molecular Properties

Compound Name5-O-but-3-en-2-yl 1-O-(2,2-dichloroethyl) pentanedioate
PubChem CID91705684
Molecular FormulaC11H16Cl2O4
Molecular Weight283.15 g/mol
Exact Mass282.04
IUPAC Name5-O-but-3-en-2-yl 1-O-(2,2-dichloroethyl) pentanedioate
SMILESC=CC(C)OC(=O)CCCC(=O)OCC(Cl)Cl
InChIInChI=1S/C11H16Cl2O4/c1-3-8(2)17-11(15)6-4-5-10(14)16-7-9(12)13/h3,8-9H,1,4-7H2,2H3
InChIKeyGLETVGMXLXJBAE-UHFFFAOYSA-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, di(but-3-en-2-yl) ester
CID 91705687
Glutaric acid, 3-methylbut-2-en-1-yl 2,2-dichloroethyl ester
CID 91694909
Glutaric acid, hex-4-en-1-yl 2,2-dichloroethyl ester
CID 91697835
Glutaric acid, 2,2-dichloroethyl cis-hex-3-enyl ester
CID 91697846
Glutaric acid, 2,2-dichloroethyl but-3-en-1-yl ester
CID 91705614
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, but-3-en-2-yl ethyl ester
CID 91708035
Glutaric acid, hexa-1,5-dien-3-yl 2,2-dichloroethyl ester
CID 91709039
Glutaric acid, oct-1-en-3-yl 2,2-dichloroethyl ester
CID 91709064
Glutaric acid, 2,2-dichloroethyl trans-hex-3-enyl ester
CID 91697847
Glutaric acid, 2,2-dichloroethyl but-2-en-1-yl ester
CID 91705700

Frequently Asked Questions

What is the IUPAC name of 5-O-but-3-en-2-yl 1-O-(2,2-dichloroethyl) pentanedioate?
The IUPAC name of 5-O-but-3-en-2-yl 1-O-(2,2-dichloroethyl) pentanedioate (CID 91705684) is 5-O-but-3-en-2-yl 1-O-(2,2-dichloroethyl) pentanedioate.
What is the SMILES notation for 5-O-but-3-en-2-yl 1-O-(2,2-dichloroethyl) pentanedioate?
The canonical SMILES for 5-O-but-3-en-2-yl 1-O-(2,2-dichloroethyl) pentanedioate is C=CC(C)OC(=O)CCCC(=O)OCC(Cl)Cl.
What is the InChIKey of 5-O-but-3-en-2-yl 1-O-(2,2-dichloroethyl) pentanedioate?
The InChIKey is GLETVGMXLXJBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Cl2O4/c1-3-8(2)17-11(15)6-4-5-10(14)16-7-9(12)13/h3,8-9H,1,4-7H2,2H3.
What are the key properties of 5-O-but-3-en-2-yl 1-O-(2,2-dichloroethyl) pentanedioate?
5-O-but-3-en-2-yl 1-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 5-O-but-3-en-2-yl 1-O-(2,2-dichloroethyl) pentanedioate is sourced from PubChem (CID 91705684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).