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

C19H33ClO4 — CID 91707104

IUPAC1-O-(8-chlorooctyl) 5-O-[(E)-hex-2-enyl] pentanedioate
SMILESCCC/C=C/COC(=O)CCCC(=O)OCCCCCCCCCl
InChIInChI=1S/C19H33ClO4/c1-2-3-4-10-16-23-18(21)13-12-14-19(22)24-17-11-8-6-5-7-9-15-20/h4,10H,2-3,5-9,11-17H2,1H3/b10-4+
InChIKeyGQIQYCQMVIXDPU-ONNFQVAWSA-N
MW360.92 g/mol
LogP5.18
Rot. Bonds16

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

1-O-(8-chlorooctyl) 5-O-[(E)-hex-2-enyl] pentanedioate (PubChem CID 91707104) has the molecular formula C19H33ClO4 and a molecular weight of 360.92 g/mol. Its IUPAC name is 1-O-(8-chlorooctyl) 5-O-[(E)-hex-2-enyl] pentanedioate.

Molecular Properties

Compound Name1-O-(8-chlorooctyl) 5-O-[(E)-hex-2-enyl] pentanedioate
PubChem CID91707104
Molecular FormulaC19H33ClO4
Molecular Weight360.92 g/mol
Exact Mass360.21
IUPAC Name1-O-(8-chlorooctyl) 5-O-[(E)-hex-2-enyl] pentanedioate
SMILESCCC/C=C/COC(=O)CCCC(=O)OCCCCCCCCCl
InChIInChI=1S/C19H33ClO4/c1-2-3-4-10-16-23-18(21)13-12-14-19(22)24-17-11-8-6-5-7-9-15-20/h4,10H,2-3,5-9,11-17H2,1H3/b10-4+
InChIKeyGQIQYCQMVIXDPU-ONNFQVAWSA-N
XLogP5.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.92
LogP ≤ 55.18
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, dodec-2-en-1-yl 8-chlorooctyl ester
CID 91705655
Glutaric acid, 10-chlorodecyl dec-9-enyl ester
CID 91705669

Frequently Asked Questions

What is the IUPAC name of 1-O-(8-chlorooctyl) 5-O-[(E)-hex-2-enyl] pentanedioate?
The IUPAC name of 1-O-(8-chlorooctyl) 5-O-[(E)-hex-2-enyl] pentanedioate (CID 91707104) is 1-O-(8-chlorooctyl) 5-O-[(E)-hex-2-enyl] pentanedioate.
What is the SMILES notation for 1-O-(8-chlorooctyl) 5-O-[(E)-hex-2-enyl] pentanedioate?
The canonical SMILES for 1-O-(8-chlorooctyl) 5-O-[(E)-hex-2-enyl] pentanedioate is CCC/C=C/COC(=O)CCCC(=O)OCCCCCCCCCl.
What is the InChIKey of 1-O-(8-chlorooctyl) 5-O-[(E)-hex-2-enyl] pentanedioate?
The InChIKey is GQIQYCQMVIXDPU-ONNFQVAWSA-N. The full InChI is InChI=1S/C19H33ClO4/c1-2-3-4-10-16-23-18(21)13-12-14-19(22)24-17-11-8-6-5-7-9-15-20/h4,10H,2-3,5-9,11-17H2,1H3/b10-4+.
What are the key properties of 1-O-(8-chlorooctyl) 5-O-[(E)-hex-2-enyl] pentanedioate?
1-O-(8-chlorooctyl) 5-O-[(E)-hex-2-enyl] pentanedioate has a molecular weight of 360.92 g/mol, XLogP of 5.18, 16 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)-hex-2-enyl] pentanedioate is sourced from PubChem (CID 91707104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).