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

C18H31ClO4 — CID 91706461

IUPAC1-O-(8-chlorooctyl) 5-O-[(E)-pent-2-enyl] pentanedioate
SMILESCC/C=C/COC(=O)CCCC(=O)OCCCCCCCCCl
InChIInChI=1S/C18H31ClO4/c1-2-3-9-15-22-17(20)12-11-13-18(21)23-16-10-7-5-4-6-8-14-19/h3,9H,2,4-8,10-16H2,1H3/b9-3+
InChIKeyHCSRNLUOMWHIFL-YCRREMRBSA-N
MW346.90 g/mol
LogP4.79
Rot. Bonds15

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

1-O-(8-chlorooctyl) 5-O-[(E)-pent-2-enyl] pentanedioate (PubChem CID 91706461) has the molecular formula C18H31ClO4 and a molecular weight of 346.90 g/mol. Its IUPAC name is 1-O-(8-chlorooctyl) 5-O-[(E)-pent-2-enyl] pentanedioate.

Molecular Properties

Compound Name1-O-(8-chlorooctyl) 5-O-[(E)-pent-2-enyl] pentanedioate
PubChem CID91706461
Molecular FormulaC18H31ClO4
Molecular Weight346.90 g/mol
Exact Mass346.19
IUPAC Name1-O-(8-chlorooctyl) 5-O-[(E)-pent-2-enyl] pentanedioate
SMILESCC/C=C/COC(=O)CCCC(=O)OCCCCCCCCCl
InChIInChI=1S/C18H31ClO4/c1-2-3-9-15-22-17(20)12-11-13-18(21)23-16-10-7-5-4-6-8-14-19/h3,9H,2,4-8,10-16H2,1H3/b9-3+
InChIKeyHCSRNLUOMWHIFL-YCRREMRBSA-N
XLogP4.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.90
LogP ≤ 54.79
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, dodec-2-en-1-yl 10-chlorodecyl ester
CID 91705618
Glutaric acid, 8-chlorooctyl but-3-en-1-yl ester
CID 91705631
Glutaric acid, dodec-2-en-1-yl 8-chlorooctyl ester
CID 91705655
Glutaric acid, but-3-en-2-yl 8-chlorooctyl ester
CID 91705685
Glutaric acid, dodec-2-en-1-yl tetradecyl ester
CID 91705829
Glutaric acid, oct-1-en-3-yl 8-chlorooctyl ester
CID 91706430

Frequently Asked Questions

What is the IUPAC name of 1-O-(8-chlorooctyl) 5-O-[(E)-pent-2-enyl] pentanedioate?
The IUPAC name of 1-O-(8-chlorooctyl) 5-O-[(E)-pent-2-enyl] pentanedioate (CID 91706461) is 1-O-(8-chlorooctyl) 5-O-[(E)-pent-2-enyl] pentanedioate.
What is the SMILES notation for 1-O-(8-chlorooctyl) 5-O-[(E)-pent-2-enyl] pentanedioate?
The canonical SMILES for 1-O-(8-chlorooctyl) 5-O-[(E)-pent-2-enyl] pentanedioate is CC/C=C/COC(=O)CCCC(=O)OCCCCCCCCCl.
What is the InChIKey of 1-O-(8-chlorooctyl) 5-O-[(E)-pent-2-enyl] pentanedioate?
The InChIKey is HCSRNLUOMWHIFL-YCRREMRBSA-N. The full InChI is InChI=1S/C18H31ClO4/c1-2-3-9-15-22-17(20)12-11-13-18(21)23-16-10-7-5-4-6-8-14-19/h3,9H,2,4-8,10-16H2,1H3/b9-3+.
What are the key properties of 1-O-(8-chlorooctyl) 5-O-[(E)-pent-2-enyl] pentanedioate?
1-O-(8-chlorooctyl) 5-O-[(E)-pent-2-enyl] pentanedioate has a molecular weight of 346.90 g/mol, XLogP of 4.79, 15 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)-pent-2-enyl] pentanedioate is sourced from PubChem (CID 91706461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).