1-O-(8-chlorooctyl) 5-O-oct-1-en-3-yl pentanedioate

C21H37ClO4 — CID 91706430

IUPAC1-O-(8-chlorooctyl) 5-O-oct-1-en-3-yl pentanedioate
SMILESC=CC(CCCCC)OC(=O)CCCC(=O)OCCCCCCCCCl
InChIInChI=1S/C21H37ClO4/c1-3-5-10-14-19(4-2)26-21(24)16-13-15-20(23)25-18-12-9-7-6-8-11-17-22/h4,19H,2-3,5-18H2,1H3
InChIKeyODKUMRUKSOCIOC-UHFFFAOYSA-N
MW388.98 g/mol
LogP5.96
Rot. Bonds18

About 1-O-(8-chlorooctyl) 5-O-oct-1-en-3-yl pentanedioate

1-O-(8-chlorooctyl) 5-O-oct-1-en-3-yl pentanedioate (PubChem CID 91706430) has the molecular formula C21H37ClO4 and a molecular weight of 388.98 g/mol. Its IUPAC name is 1-O-(8-chlorooctyl) 5-O-oct-1-en-3-yl pentanedioate.

Molecular Properties

Compound Name1-O-(8-chlorooctyl) 5-O-oct-1-en-3-yl pentanedioate
PubChem CID91706430
Molecular FormulaC21H37ClO4
Molecular Weight388.98 g/mol
Exact Mass388.24
IUPAC Name1-O-(8-chlorooctyl) 5-O-oct-1-en-3-yl pentanedioate
SMILESC=CC(CCCCC)OC(=O)CCCC(=O)OCCCCCCCCCl
InChIInChI=1S/C21H37ClO4/c1-3-5-10-14-19(4-2)26-21(24)16-13-15-20(23)25-18-12-9-7-6-8-11-17-22/h4,19H,2-3,5-18H2,1H3
InChIKeyODKUMRUKSOCIOC-UHFFFAOYSA-N
XLogP5.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.98
LogP ≤ 55.96
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

Glutaric acid, hex-4-en-1-yl 8-chlorooctyl ester
CID 91697942
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, 10-chlorodecyl dec-9-enyl ester
CID 91705669
Glutaric acid, but-3-en-2-yl 8-chlorooctyl ester
CID 91705685
Glutaric acid, but-3-en-2-yl dec-2-yl ester
CID 91705709
Glutaric acid, 3-methylbut-2-en-1-yl 10-chlorodecyl ester
CID 91706452
Glutaric acid, pent-2-en-1-yl 8-chlorooctyl ester
CID 91706461
Glutaric acid, hexa-1,5-dien-3-yl dec-2-yl ester
CID 91706683
Glutaric acid, hexa-1,5-dien-3-yl 8-chlorooctyl ester
CID 91706697
Glutaric acid, hex-2-en-1-yl 8-chlorooctyl ester
CID 91707104

Frequently Asked Questions

What is the IUPAC name of 1-O-(8-chlorooctyl) 5-O-oct-1-en-3-yl pentanedioate?
The IUPAC name of 1-O-(8-chlorooctyl) 5-O-oct-1-en-3-yl pentanedioate (CID 91706430) is 1-O-(8-chlorooctyl) 5-O-oct-1-en-3-yl pentanedioate.
What is the SMILES notation for 1-O-(8-chlorooctyl) 5-O-oct-1-en-3-yl pentanedioate?
The canonical SMILES for 1-O-(8-chlorooctyl) 5-O-oct-1-en-3-yl pentanedioate is C=CC(CCCCC)OC(=O)CCCC(=O)OCCCCCCCCCl.
What is the InChIKey of 1-O-(8-chlorooctyl) 5-O-oct-1-en-3-yl pentanedioate?
The InChIKey is ODKUMRUKSOCIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37ClO4/c1-3-5-10-14-19(4-2)26-21(24)16-13-15-20(23)25-18-12-9-7-6-8-11-17-22/h4,19H,2-3,5-18H2,1H3.
What are the key properties of 1-O-(8-chlorooctyl) 5-O-oct-1-en-3-yl pentanedioate?
1-O-(8-chlorooctyl) 5-O-oct-1-en-3-yl pentanedioate has a molecular weight of 388.98 g/mol, XLogP of 5.96, 18 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-oct-1-en-3-yl pentanedioate is sourced from PubChem (CID 91706430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).