1-O-(10-chlorodecyl) 4-O-[(E)-dodec-2-enyl] butanedioate

C26H47ClO4 — CID 91702125

IUPAC1-O-(10-chlorodecyl) 4-O-[(E)-dodec-2-enyl] butanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCC(=O)OCCCCCCCCCCCl
InChIInChI=1S/C26H47ClO4/c1-2-3-4-5-6-7-9-12-15-18-23-30-25(28)20-21-26(29)31-24-19-16-13-10-8-11-14-17-22-27/h15,18H,2-14,16-17,19-24H2,1H3/b18-15+
InChIKeyKHYPPIMXXBFFAH-OBGWFSINSA-N
MW459.11 g/mol
LogP7.91
Rot. Bonds23

About 1-O-(10-chlorodecyl) 4-O-[(E)-dodec-2-enyl] butanedioate

1-O-(10-chlorodecyl) 4-O-[(E)-dodec-2-enyl] butanedioate (PubChem CID 91702125) has the molecular formula C26H47ClO4 and a molecular weight of 459.11 g/mol. Its IUPAC name is 1-O-(10-chlorodecyl) 4-O-[(E)-dodec-2-enyl] butanedioate.

Molecular Properties

Compound Name1-O-(10-chlorodecyl) 4-O-[(E)-dodec-2-enyl] butanedioate
PubChem CID91702125
Molecular FormulaC26H47ClO4
Molecular Weight459.11 g/mol
Exact Mass458.32
IUPAC Name1-O-(10-chlorodecyl) 4-O-[(E)-dodec-2-enyl] butanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCC(=O)OCCCCCCCCCCCl
InChIInChI=1S/C26H47ClO4/c1-2-3-4-5-6-7-9-12-15-18-23-30-25(28)20-21-26(29)31-24-19-16-13-10-8-11-14-17-22-27/h15,18H,2-14,16-17,19-24H2,1H3/b18-15+
InChIKeyKHYPPIMXXBFFAH-OBGWFSINSA-N
XLogP7.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.11
LogP ≤ 57.91
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

5-Chlorovaleric acid, undec-2-enyl ester
CID 5353034
Succinic acid, 8-chlorooctyl pent-4-en-1-yl ester
CID 91694478
Succinic acid, 8-chlorooctyl dec-4-en-1-yl ester
CID 91694611
Succinic acid, 8-chlorooctyl trans-hex-3-en-1-yl ester
CID 91697831
Succinic acid, dec-2-yl cis-hex-2-en-1-yl ester
CID 91698307
Succinic acid, 3-methylbut-2-en-1-yl 10-chlorodecyl ester
CID 91698621
Succinic acid, 8-chlorooctyl cis-pent-2-en-1-yl ester
CID 91701780
Succinic acid, 8-chlorooctyl hex-5-en-1-yl ester
CID 91701886
Succinic acid, 8-chlorooctyl cis-hex-2-en-1-yl ester
CID 91701887
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, pent-2-en-1-yl 8-chlorooctyl ester
CID 91706461

Frequently Asked Questions

What is the IUPAC name of 1-O-(10-chlorodecyl) 4-O-[(E)-dodec-2-enyl] butanedioate?
The IUPAC name of 1-O-(10-chlorodecyl) 4-O-[(E)-dodec-2-enyl] butanedioate (CID 91702125) is 1-O-(10-chlorodecyl) 4-O-[(E)-dodec-2-enyl] butanedioate.
What is the SMILES notation for 1-O-(10-chlorodecyl) 4-O-[(E)-dodec-2-enyl] butanedioate?
The canonical SMILES for 1-O-(10-chlorodecyl) 4-O-[(E)-dodec-2-enyl] butanedioate is CCCCCCCCC/C=C/COC(=O)CCC(=O)OCCCCCCCCCCCl.
What is the InChIKey of 1-O-(10-chlorodecyl) 4-O-[(E)-dodec-2-enyl] butanedioate?
The InChIKey is KHYPPIMXXBFFAH-OBGWFSINSA-N. The full InChI is InChI=1S/C26H47ClO4/c1-2-3-4-5-6-7-9-12-15-18-23-30-25(28)20-21-26(29)31-24-19-16-13-10-8-11-14-17-22-27/h15,18H,2-14,16-17,19-24H2,1H3/b18-15+.
What are the key properties of 1-O-(10-chlorodecyl) 4-O-[(E)-dodec-2-enyl] butanedioate?
1-O-(10-chlorodecyl) 4-O-[(E)-dodec-2-enyl] butanedioate has a molecular weight of 459.11 g/mol, XLogP of 7.91, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(10-chlorodecyl) 4-O-[(E)-dodec-2-enyl] butanedioate is sourced from PubChem (CID 91702125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).