1-O-(8-chlorooctyl) 5-O-[(E)-dec-4-enyl] pentanedioate

C23H41ClO4 — CID 91694557

IUPAC1-O-(8-chlorooctyl) 5-O-[(E)-dec-4-enyl] pentanedioate
SMILESCCCCC/C=C/CCCOC(=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/h6,8H,2-5,7,9-21H2,1H3/b8-6+
InChIKeyUKTQPTVVBDMIII-SOFGYWHQSA-N
MW417.03 g/mol
LogP6.74
Rot. Bonds20

About 1-O-(8-chlorooctyl) 5-O-[(E)-dec-4-enyl] pentanedioate

1-O-(8-chlorooctyl) 5-O-[(E)-dec-4-enyl] pentanedioate (PubChem CID 91694557) has the molecular formula C23H41ClO4 and a molecular weight of 417.03 g/mol. Its IUPAC name is 1-O-(8-chlorooctyl) 5-O-[(E)-dec-4-enyl] pentanedioate.

Molecular Properties

Compound Name1-O-(8-chlorooctyl) 5-O-[(E)-dec-4-enyl] pentanedioate
PubChem CID91694557
Molecular FormulaC23H41ClO4
Molecular Weight417.03 g/mol
Exact Mass416.27
IUPAC Name1-O-(8-chlorooctyl) 5-O-[(E)-dec-4-enyl] pentanedioate
SMILESCCCCC/C=C/CCCOC(=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/h6,8H,2-5,7,9-21H2,1H3/b8-6+
InChIKeyUKTQPTVVBDMIII-SOFGYWHQSA-N
XLogP6.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
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'}

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Related Compounds

Methyl 12-chloro-cis-9-octadecenoate
CID 15168301
Succinic acid, 8-chlorooctyl dec-4-en-1-yl ester
CID 91694611
Glutaric acid, cis-hex-3-enyl octyl ester
CID 91697939
Glutaric acid, cis-hex-3-enyl nonyl ester
CID 91697940
Glutaric acid, hex-4-en-1-yl 8-chlorooctyl ester
CID 91697942
Glutaric acid, octyl trans-hex-3-enyl ester
CID 91697946
Glutaric acid, nonyl trans-hex-3-enyl ester
CID 91697947
Glutaric acid, decyl trans-hex-3-enyl ester
CID 91697948
Glutaric acid, trans-hex-3-enyl undecyl ester
CID 91697949
Glutaric acid, dodecyl trans-hex-3-enyl ester
CID 91697950
Glutaric acid, trans-hex-3-enyl tridecyl ester
CID 91697951
Glutaric acid, tetradecyl trans-hex-3-enyl ester
CID 91697952

Frequently Asked Questions

What is the IUPAC name of 1-O-(8-chlorooctyl) 5-O-[(E)-dec-4-enyl] pentanedioate?
The IUPAC name of 1-O-(8-chlorooctyl) 5-O-[(E)-dec-4-enyl] pentanedioate (CID 91694557) is 1-O-(8-chlorooctyl) 5-O-[(E)-dec-4-enyl] pentanedioate.
What is the SMILES notation for 1-O-(8-chlorooctyl) 5-O-[(E)-dec-4-enyl] pentanedioate?
The canonical SMILES for 1-O-(8-chlorooctyl) 5-O-[(E)-dec-4-enyl] pentanedioate is CCCCC/C=C/CCCOC(=O)CCCC(=O)OCCCCCCCCCl.
What is the InChIKey of 1-O-(8-chlorooctyl) 5-O-[(E)-dec-4-enyl] pentanedioate?
The InChIKey is UKTQPTVVBDMIII-SOFGYWHQSA-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/h6,8H,2-5,7,9-21H2,1H3/b8-6+.
What are the key properties of 1-O-(8-chlorooctyl) 5-O-[(E)-dec-4-enyl] pentanedioate?
1-O-(8-chlorooctyl) 5-O-[(E)-dec-4-enyl] pentanedioate has a molecular weight of 417.03 g/mol, XLogP of 6.74, 20 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)-dec-4-enyl] pentanedioate is sourced from PubChem (CID 91694557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).