1-O-decyl 5-O-(3,4,5-trichlorophenyl) pentanedioate

C21H29Cl3O4 — CID 91709358

IUPAC1-O-decyl 5-O-(3,4,5-trichlorophenyl) pentanedioate
SMILESCCCCCCCCCCOC(=O)CCCC(=O)Oc1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C21H29Cl3O4/c1-2-3-4-5-6-7-8-9-13-27-19(25)11-10-12-20(26)28-16-14-17(22)21(24)18(23)15-16/h14-15H,2-13H2,1H3
InChIKeyZBDKCOGXCBFGDI-UHFFFAOYSA-N
MW451.82 g/mol
LogP7.41
Rot. Bonds14

About 1-O-decyl 5-O-(3,4,5-trichlorophenyl) pentanedioate

1-O-decyl 5-O-(3,4,5-trichlorophenyl) pentanedioate (PubChem CID 91709358) has the molecular formula C21H29Cl3O4 and a molecular weight of 451.82 g/mol. Its IUPAC name is 1-O-decyl 5-O-(3,4,5-trichlorophenyl) pentanedioate.

Molecular Properties

Compound Name1-O-decyl 5-O-(3,4,5-trichlorophenyl) pentanedioate
PubChem CID91709358
Molecular FormulaC21H29Cl3O4
Molecular Weight451.82 g/mol
Exact Mass450.11
IUPAC Name1-O-decyl 5-O-(3,4,5-trichlorophenyl) pentanedioate
SMILESCCCCCCCCCCOC(=O)CCCC(=O)Oc1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C21H29Cl3O4/c1-2-3-4-5-6-7-8-9-13-27-19(25)11-10-12-20(26)28-16-14-17(22)21(24)18(23)15-16/h14-15H,2-13H2,1H3
InChIKeyZBDKCOGXCBFGDI-UHFFFAOYSA-N
XLogP7.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.82
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-decyl 4-O-(3,4,5-trichlorophenyl) butanedioate
CID 91701592
1-O-decyl 5-O-(3,5-dichlorophenyl) pentanedioate
CID 91709359
1-O-hexyl 5-O-(2,3,5,6-tetrachlorophenyl) pentanedioate
CID 91705435
7-O-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate
CID 91712685
1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate
CID 91718263
1-O-hexyl 10-O-(2,3,5,6-tetrachlorophenyl) decanedioate
CID 91729363
1-O-octyl 6-O-(2,3,5,6-tetrachlorophenyl) hexanedioate
CID 91713610
6-O-(3,5-dimethylphenyl) 1-O-heptyl hexanedioate
CID 91711555
1-O-pentyl 5-O-(2,3,4,5-tetrachlorophenyl) pentanedioate
CID 91705446
1-O-dodecyl 4-O-(2,3,5,6-tetrachlorophenyl) butanedioate
CID 91701565
5-O-(4-chloro-3-methylphenyl) 1-O-hexadecyl pentanedioate
CID 91707988
1-O-butyl 5-O-(2,3,5,6-tetrachlorophenyl) pentanedioate
CID 91706963

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 5-O-(3,4,5-trichlorophenyl) pentanedioate?
The IUPAC name of 1-O-decyl 5-O-(3,4,5-trichlorophenyl) pentanedioate (CID 91709358) is 1-O-decyl 5-O-(3,4,5-trichlorophenyl) pentanedioate.
What is the SMILES notation for 1-O-decyl 5-O-(3,4,5-trichlorophenyl) pentanedioate?
The canonical SMILES for 1-O-decyl 5-O-(3,4,5-trichlorophenyl) pentanedioate is CCCCCCCCCCOC(=O)CCCC(=O)Oc1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 1-O-decyl 5-O-(3,4,5-trichlorophenyl) pentanedioate?
The InChIKey is ZBDKCOGXCBFGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl3O4/c1-2-3-4-5-6-7-8-9-13-27-19(25)11-10-12-20(26)28-16-14-17(22)21(24)18(23)15-16/h14-15H,2-13H2,1H3.
What are the key properties of 1-O-decyl 5-O-(3,4,5-trichlorophenyl) pentanedioate?
1-O-decyl 5-O-(3,4,5-trichlorophenyl) pentanedioate has a molecular weight of 451.82 g/mol, XLogP of 7.41, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 5-O-(3,4,5-trichlorophenyl) pentanedioate is sourced from PubChem (CID 91709358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).