4-O-(2,2-dichloroethyl) 1-O-[(E)-tetradec-3-enyl] butanedioate

C20H34Cl2O4 — CID 91702879

IUPAC4-O-(2,2-dichloroethyl) 1-O-[(E)-tetradec-3-enyl] butanedioate
SMILESCCCCCCCCCC/C=C/CCOC(=O)CCC(=O)OCC(Cl)Cl
InChIInChI=1S/C20H34Cl2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25-19(23)14-15-20(24)26-17-18(21)22/h11-12,18H,2-10,13-17H2,1H3/b12-11+
InChIKeyXSAPMBSWKUPRNS-VAWYXSNFSA-N
MW409.39 g/mol
LogP6.13
Rot. Bonds17

About 4-O-(2,2-dichloroethyl) 1-O-[(E)-tetradec-3-enyl] butanedioate

4-O-(2,2-dichloroethyl) 1-O-[(E)-tetradec-3-enyl] butanedioate (PubChem CID 91702879) has the molecular formula C20H34Cl2O4 and a molecular weight of 409.39 g/mol. Its IUPAC name is 4-O-(2,2-dichloroethyl) 1-O-[(E)-tetradec-3-enyl] butanedioate.

Molecular Properties

Compound Name4-O-(2,2-dichloroethyl) 1-O-[(E)-tetradec-3-enyl] butanedioate
PubChem CID91702879
Molecular FormulaC20H34Cl2O4
Molecular Weight409.39 g/mol
Exact Mass408.18
IUPAC Name4-O-(2,2-dichloroethyl) 1-O-[(E)-tetradec-3-enyl] butanedioate
SMILESCCCCCCCCCC/C=C/CCOC(=O)CCC(=O)OCC(Cl)Cl
InChIInChI=1S/C20H34Cl2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25-19(23)14-15-20(24)26-17-18(21)22/h11-12,18H,2-10,13-17H2,1H3/b12-11+
InChIKeyXSAPMBSWKUPRNS-VAWYXSNFSA-N
XLogP6.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.39
LogP ≤ 56.13
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

Succinic acid, 2,2-dichloroethyl dec-4-en-1-yl ester
CID 91694519
Succinic acid, 8-chlorooctyl dec-4-en-1-yl ester
CID 91694611
Succinic acid, 2,2-dichloroethyl trans-hex-3-en-1-yl ester
CID 91697842
Succinic acid, 2,2-dichloroethyl cis-hex-3-en-1-yl ester
CID 91697927
Succinic acid, 2,2-dichloroethyl non-3-en-1-yl ester
CID 91701495
Succinic acid, 2,2-dichloroethyl dec-9-en-1-yl ester
CID 91701509
Succinic acid, dodec-2-en-1-yl 2,2,2-trichloroethyl ester
CID 91702814
Succinic acid, 8-chlorooctyl non-3-en-1-yl ester
CID 91712179
bis[(E)-undec-3-enyl] butanedioate
CID 101280833
bis[(E)-dodec-3-enyl] butanedioate
CID 101280841
bis[(E)-tridec-3-enyl] butanedioate
CID 101280851
ethyl (E,10S)-10,18-dichlorooctadec-4-enoate
CID 177417966

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,2-dichloroethyl) 1-O-[(E)-tetradec-3-enyl] butanedioate?
The IUPAC name of 4-O-(2,2-dichloroethyl) 1-O-[(E)-tetradec-3-enyl] butanedioate (CID 91702879) is 4-O-(2,2-dichloroethyl) 1-O-[(E)-tetradec-3-enyl] butanedioate.
What is the SMILES notation for 4-O-(2,2-dichloroethyl) 1-O-[(E)-tetradec-3-enyl] butanedioate?
The canonical SMILES for 4-O-(2,2-dichloroethyl) 1-O-[(E)-tetradec-3-enyl] butanedioate is CCCCCCCCCC/C=C/CCOC(=O)CCC(=O)OCC(Cl)Cl.
What is the InChIKey of 4-O-(2,2-dichloroethyl) 1-O-[(E)-tetradec-3-enyl] butanedioate?
The InChIKey is XSAPMBSWKUPRNS-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H34Cl2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25-19(23)14-15-20(24)26-17-18(21)22/h11-12,18H,2-10,13-17H2,1H3/b12-11+.
What are the key properties of 4-O-(2,2-dichloroethyl) 1-O-[(E)-tetradec-3-enyl] butanedioate?
4-O-(2,2-dichloroethyl) 1-O-[(E)-tetradec-3-enyl] butanedioate has a molecular weight of 409.39 g/mol, XLogP of 6.13, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,2-dichloroethyl) 1-O-[(E)-tetradec-3-enyl] butanedioate is sourced from PubChem (CID 91702879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).