5-O-(8-chlorooctyl) 1-O-dec-9-enyl pentanedioate

C23H41ClO4 — CID 91705659

IUPAC5-O-(8-chlorooctyl) 1-O-dec-9-enyl pentanedioate
SMILESC=CCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCl
InChIInChI=1S/C23H41ClO4/c1-2-3-4-5-6-8-11-14-20-27-22(25)17-16-18-23(26)28-21-15-12-9-7-10-13-19-24/h2H,1,3-21H2
InChIKeyPWNHBFJVVYVHIB-UHFFFAOYSA-N
MW417.03 g/mol
LogP6.74
Rot. Bonds21

About 5-O-(8-chlorooctyl) 1-O-dec-9-enyl pentanedioate

5-O-(8-chlorooctyl) 1-O-dec-9-enyl pentanedioate (PubChem CID 91705659) has the molecular formula C23H41ClO4 and a molecular weight of 417.03 g/mol. Its IUPAC name is 5-O-(8-chlorooctyl) 1-O-dec-9-enyl pentanedioate.

Molecular Properties

Compound Name5-O-(8-chlorooctyl) 1-O-dec-9-enyl pentanedioate
PubChem CID91705659
Molecular FormulaC23H41ClO4
Molecular Weight417.03 g/mol
Exact Mass416.27
IUPAC Name5-O-(8-chlorooctyl) 1-O-dec-9-enyl pentanedioate
SMILESC=CCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCl
InChIInChI=1S/C23H41ClO4/c1-2-3-4-5-6-8-11-14-20-27-22(25)17-16-18-23(26)28-21-15-12-9-7-10-13-19-24/h2H,1,3-21H2
InChIKeyPWNHBFJVVYVHIB-UHFFFAOYSA-N
XLogP6.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.03
LogP ≤ 56.74
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'}

Analyze 5-O-(8-chlorooctyl) 1-O-dec-9-enyl pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Glutaric acid, didec-9-enyl ester
CID 53680596
Succinic acid, 8-chlorooctyl pent-4-en-1-yl ester
CID 91694478
Glutaric acid, hex-4-en-1-yl 8-chlorooctyl ester
CID 91697942
Glutaric acid, (cyclohex-3-enyl)methyl 8-chlorooctyl ester
CID 91700475
Succinic acid, 8-chlorooctyl hex-5-en-1-yl ester
CID 91701886
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, octyl pent-4-enyl ester
CID 91706400
Glutaric acid, nonyl pent-4-enyl ester
CID 91706401

Frequently Asked Questions

What is the IUPAC name of 5-O-(8-chlorooctyl) 1-O-dec-9-enyl pentanedioate?
The IUPAC name of 5-O-(8-chlorooctyl) 1-O-dec-9-enyl pentanedioate (CID 91705659) is 5-O-(8-chlorooctyl) 1-O-dec-9-enyl pentanedioate.
What is the SMILES notation for 5-O-(8-chlorooctyl) 1-O-dec-9-enyl pentanedioate?
The canonical SMILES for 5-O-(8-chlorooctyl) 1-O-dec-9-enyl pentanedioate is C=CCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCl.
What is the InChIKey of 5-O-(8-chlorooctyl) 1-O-dec-9-enyl pentanedioate?
The InChIKey is PWNHBFJVVYVHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41ClO4/c1-2-3-4-5-6-8-11-14-20-27-22(25)17-16-18-23(26)28-21-15-12-9-7-10-13-19-24/h2H,1,3-21H2.
What are the key properties of 5-O-(8-chlorooctyl) 1-O-dec-9-enyl pentanedioate?
5-O-(8-chlorooctyl) 1-O-dec-9-enyl pentanedioate has a molecular weight of 417.03 g/mol, XLogP of 6.74, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(8-chlorooctyl) 1-O-dec-9-enyl pentanedioate is sourced from PubChem (CID 91705659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).