1-O-(8-chlorooctyl) 5-O-[(E)-dodec-2-enyl] pentanedioate

C25H45ClO4 — CID 91705655

IUPAC1-O-(8-chlorooctyl) 5-O-[(E)-dodec-2-enyl] pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)OCCCCCCCCCl
InChIInChI=1S/C25H45ClO4/c1-2-3-4-5-6-7-8-10-13-16-22-29-24(27)19-18-20-25(28)30-23-17-14-11-9-12-15-21-26/h13,16H,2-12,14-15,17-23H2,1H3/b16-13+
InChIKeyBRXYOVWXWXCIEV-DTQAZKPQSA-N
MW445.08 g/mol
LogP7.52
Rot. Bonds22

About 1-O-(8-chlorooctyl) 5-O-[(E)-dodec-2-enyl] pentanedioate

1-O-(8-chlorooctyl) 5-O-[(E)-dodec-2-enyl] pentanedioate (PubChem CID 91705655) has the molecular formula C25H45ClO4 and a molecular weight of 445.08 g/mol. Its IUPAC name is 1-O-(8-chlorooctyl) 5-O-[(E)-dodec-2-enyl] pentanedioate.

Molecular Properties

Compound Name1-O-(8-chlorooctyl) 5-O-[(E)-dodec-2-enyl] pentanedioate
PubChem CID91705655
Molecular FormulaC25H45ClO4
Molecular Weight445.08 g/mol
Exact Mass444.30
IUPAC Name1-O-(8-chlorooctyl) 5-O-[(E)-dodec-2-enyl] pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)OCCCCCCCCCl
InChIInChI=1S/C25H45ClO4/c1-2-3-4-5-6-7-8-10-13-16-22-29-24(27)19-18-20-25(28)30-23-17-14-11-9-12-15-21-26/h13,16H,2-12,14-15,17-23H2,1H3/b16-13+
InChIKeyBRXYOVWXWXCIEV-DTQAZKPQSA-N
XLogP7.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.08
LogP ≤ 57.52
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
Glutaric acid, hex-4-en-1-yl 8-chlorooctyl ester
CID 91697942
Succinic acid, 8-chlorooctyl cis-pent-2-en-1-yl ester
CID 91701780
Succinic acid, 8-chlorooctyl cis-hex-2-en-1-yl ester
CID 91701887
Succinic acid, dodec-2-en-1-yl 10-chlorodecyl ester
CID 91702125
Glutaric acid, (2-methylcyclohex-1-enyl)methyl 8-chlorooctyl ester
CID 91704267
Glutaric acid, (2-methylcyclohex-1-enyl)methyl dodec-2-en-1-yl ester
CID 91704268
Glutaric acid, dodec-2-en-1-yl 2-decyl ester
CID 91705496
Glutaric acid, dodec-2-en-1-yl 10-chlorodecyl ester
CID 91705618
Glutaric acid, dodec-2-en-1-yl dodec-9-yn-1-yl ester
CID 91705636
Glutaric acid, 10-chlorodecyl dec-9-enyl ester
CID 91705669
Glutaric acid, hex-2-en-1-yl dodec-2-en-1-yl ester
CID 91705673

Frequently Asked Questions

What is the IUPAC name of 1-O-(8-chlorooctyl) 5-O-[(E)-dodec-2-enyl] pentanedioate?
The IUPAC name of 1-O-(8-chlorooctyl) 5-O-[(E)-dodec-2-enyl] pentanedioate (CID 91705655) is 1-O-(8-chlorooctyl) 5-O-[(E)-dodec-2-enyl] pentanedioate.
What is the SMILES notation for 1-O-(8-chlorooctyl) 5-O-[(E)-dodec-2-enyl] pentanedioate?
The canonical SMILES for 1-O-(8-chlorooctyl) 5-O-[(E)-dodec-2-enyl] pentanedioate is CCCCCCCCC/C=C/COC(=O)CCCC(=O)OCCCCCCCCCl.
What is the InChIKey of 1-O-(8-chlorooctyl) 5-O-[(E)-dodec-2-enyl] pentanedioate?
The InChIKey is BRXYOVWXWXCIEV-DTQAZKPQSA-N. The full InChI is InChI=1S/C25H45ClO4/c1-2-3-4-5-6-7-8-10-13-16-22-29-24(27)19-18-20-25(28)30-23-17-14-11-9-12-15-21-26/h13,16H,2-12,14-15,17-23H2,1H3/b16-13+.
What are the key properties of 1-O-(8-chlorooctyl) 5-O-[(E)-dodec-2-enyl] pentanedioate?
1-O-(8-chlorooctyl) 5-O-[(E)-dodec-2-enyl] pentanedioate has a molecular weight of 445.08 g/mol, XLogP of 7.52, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(8-chlorooctyl) 5-O-[(E)-dodec-2-enyl] pentanedioate is sourced from PubChem (CID 91705655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).