5-O-(2,2-dichloroethyl) 1-O-[(E)-hex-4-enyl] pentanedioate

C13H20Cl2O4 — CID 91697835

IUPAC5-O-(2,2-dichloroethyl) 1-O-[(E)-hex-4-enyl] pentanedioate
SMILESC/C=C/CCCOC(=O)CCCC(=O)OCC(Cl)Cl
InChIInChI=1S/C13H20Cl2O4/c1-2-3-4-5-9-18-12(16)7-6-8-13(17)19-10-11(14)15/h2-3,11H,4-10H2,1H3/b3-2+
InChIKeyWHUQHUVOTKESSX-NSCUHMNNSA-N
MW311.20 g/mol
LogP3.40
Rot. Bonds10

About 5-O-(2,2-dichloroethyl) 1-O-[(E)-hex-4-enyl] pentanedioate

5-O-(2,2-dichloroethyl) 1-O-[(E)-hex-4-enyl] pentanedioate (PubChem CID 91697835) has the molecular formula C13H20Cl2O4 and a molecular weight of 311.20 g/mol. Its IUPAC name is 5-O-(2,2-dichloroethyl) 1-O-[(E)-hex-4-enyl] pentanedioate.

Molecular Properties

Compound Name5-O-(2,2-dichloroethyl) 1-O-[(E)-hex-4-enyl] pentanedioate
PubChem CID91697835
Molecular FormulaC13H20Cl2O4
Molecular Weight311.20 g/mol
Exact Mass310.07
IUPAC Name5-O-(2,2-dichloroethyl) 1-O-[(E)-hex-4-enyl] pentanedioate
SMILESC/C=C/CCCOC(=O)CCCC(=O)OCC(Cl)Cl
InChIInChI=1S/C13H20Cl2O4/c1-2-3-4-5-9-18-12(16)7-6-8-13(17)19-10-11(14)15/h2-3,11H,4-10H2,1H3/b3-2+
InChIKeyWHUQHUVOTKESSX-NSCUHMNNSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 53.40
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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, 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, dodec-2-en-1-yl 2,2-dichloroethyl ester
CID 91709042
Glutaric acid, 2,2-dichloroethyl dec-4-enyl ester
CID 91694514
Glutaric acid, 2,2-dichloroethyl geranyl ester
CID 91694944
Glutaric acid, 2,2-dichloroethyl neryl ester
CID 91694949
Glutaric acid, 2,2-dichloroethyl trans-hex-3-enyl ester
CID 91697847
Glutaric acid, 2,2-dichloroethyl pent-4-en-2-yl ester
CID 91709063

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,2-dichloroethyl) 1-O-[(E)-hex-4-enyl] pentanedioate?
The IUPAC name of 5-O-(2,2-dichloroethyl) 1-O-[(E)-hex-4-enyl] pentanedioate (CID 91697835) is 5-O-(2,2-dichloroethyl) 1-O-[(E)-hex-4-enyl] pentanedioate.
What is the SMILES notation for 5-O-(2,2-dichloroethyl) 1-O-[(E)-hex-4-enyl] pentanedioate?
The canonical SMILES for 5-O-(2,2-dichloroethyl) 1-O-[(E)-hex-4-enyl] pentanedioate is C/C=C/CCCOC(=O)CCCC(=O)OCC(Cl)Cl.
What is the InChIKey of 5-O-(2,2-dichloroethyl) 1-O-[(E)-hex-4-enyl] pentanedioate?
The InChIKey is WHUQHUVOTKESSX-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H20Cl2O4/c1-2-3-4-5-9-18-12(16)7-6-8-13(17)19-10-11(14)15/h2-3,11H,4-10H2,1H3/b3-2+.
What are the key properties of 5-O-(2,2-dichloroethyl) 1-O-[(E)-hex-4-enyl] pentanedioate?
5-O-(2,2-dichloroethyl) 1-O-[(E)-hex-4-enyl] pentanedioate has a molecular weight of 311.20 g/mol, XLogP of 3.40, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2,2-dichloroethyl) 1-O-[(E)-hex-4-enyl] pentanedioate is sourced from PubChem (CID 91697835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).