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

C19H32Cl2O4 — CID 91709042

IUPAC5-O-(2,2-dichloroethyl) 1-O-[(E)-dodec-2-enyl] pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)OCC(Cl)Cl
InChIInChI=1S/C19H32Cl2O4/c1-2-3-4-5-6-7-8-9-10-11-15-24-18(22)13-12-14-19(23)25-16-17(20)21/h10-11,17H,2-9,12-16H2,1H3/b11-10+
InChIKeyAZXFGHAHNXSDGF-ZHACJKMWSA-N
MW395.37 g/mol
LogP5.74
Rot. Bonds16

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

5-O-(2,2-dichloroethyl) 1-O-[(E)-dodec-2-enyl] pentanedioate (PubChem CID 91709042) has the molecular formula C19H32Cl2O4 and a molecular weight of 395.37 g/mol. Its IUPAC name is 5-O-(2,2-dichloroethyl) 1-O-[(E)-dodec-2-enyl] pentanedioate.

Molecular Properties

Compound Name5-O-(2,2-dichloroethyl) 1-O-[(E)-dodec-2-enyl] pentanedioate
PubChem CID91709042
Molecular FormulaC19H32Cl2O4
Molecular Weight395.37 g/mol
Exact Mass394.17
IUPAC Name5-O-(2,2-dichloroethyl) 1-O-[(E)-dodec-2-enyl] pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)OCC(Cl)Cl
InChIInChI=1S/C19H32Cl2O4/c1-2-3-4-5-6-7-8-9-10-11-15-24-18(22)13-12-14-19(23)25-16-17(20)21/h10-11,17H,2-9,12-16H2,1H3/b11-10+
InChIKeyAZXFGHAHNXSDGF-ZHACJKMWSA-N
XLogP5.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.37
LogP ≤ 55.74
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'}

Analyze 5-O-(2,2-dichloroethyl) 1-O-[(E)-dodec-2-enyl] pentanedioate with MolForge

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Related Compounds

Glutaric acid, hex-4-en-1-yl 2,2-dichloroethyl ester
CID 91697835
Glutaric acid, dodec-2-en-1-yl 10-chlorodecyl ester
CID 91705618
Glutaric acid, dodec-2-en-1-yl 8-chlorooctyl ester
CID 91705655
Glutaric acid, hex-2-en-1-yl dodec-2-en-1-yl ester
CID 91705673
Glutaric acid, pent-2-en-1-yl 8-chlorooctyl ester
CID 91706461
Glutaric acid, pent-2-en-1-yl dodec-2-en-1-yl ester
CID 91706508
Glutaric acid, hex-2-en-1-yl 8-chlorooctyl ester
CID 91707104
Glutaric acid, hex-2-en-1-yl 2,2-dichloroethyl ester
CID 91707105
Glutaric acid, dodec-2-en-1-yl hexyl ester
CID 91707133
Glutaric acid, 2,2-dichloroethyl oct-3-en-2-yl ester
CID 91707266
Glutaric acid, di(undec-2-enyl) ester
CID 91708455
Glutaric acid, oct-1-en-3-yl 2,2-dichloroethyl ester
CID 91709064

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,2-dichloroethyl) 1-O-[(E)-dodec-2-enyl] pentanedioate?
The IUPAC name of 5-O-(2,2-dichloroethyl) 1-O-[(E)-dodec-2-enyl] pentanedioate (CID 91709042) is 5-O-(2,2-dichloroethyl) 1-O-[(E)-dodec-2-enyl] pentanedioate.
What is the SMILES notation for 5-O-(2,2-dichloroethyl) 1-O-[(E)-dodec-2-enyl] pentanedioate?
The canonical SMILES for 5-O-(2,2-dichloroethyl) 1-O-[(E)-dodec-2-enyl] pentanedioate is CCCCCCCCC/C=C/COC(=O)CCCC(=O)OCC(Cl)Cl.
What is the InChIKey of 5-O-(2,2-dichloroethyl) 1-O-[(E)-dodec-2-enyl] pentanedioate?
The InChIKey is AZXFGHAHNXSDGF-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H32Cl2O4/c1-2-3-4-5-6-7-8-9-10-11-15-24-18(22)13-12-14-19(23)25-16-17(20)21/h10-11,17H,2-9,12-16H2,1H3/b11-10+.
What are the key properties of 5-O-(2,2-dichloroethyl) 1-O-[(E)-dodec-2-enyl] pentanedioate?
5-O-(2,2-dichloroethyl) 1-O-[(E)-dodec-2-enyl] pentanedioate has a molecular weight of 395.37 g/mol, XLogP of 5.74, 16 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)-dodec-2-enyl] pentanedioate is sourced from PubChem (CID 91709042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).