1-O-pentyl 5-O-(2,4,5-trichlorophenyl) pentanedioate

C16H19Cl3O4 — CID 91708765

IUPAC1-O-pentyl 5-O-(2,4,5-trichlorophenyl) pentanedioate
SMILESCCCCCOC(=O)CCCC(=O)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H19Cl3O4/c1-2-3-4-8-22-15(20)6-5-7-16(21)23-14-10-12(18)11(17)9-13(14)19/h9-10H,2-8H2,1H3
InChIKeyXTOBBTRUDWCLJZ-UHFFFAOYSA-N
MW381.68 g/mol
LogP5.46
Rot. Bonds9

About 1-O-pentyl 5-O-(2,4,5-trichlorophenyl) pentanedioate

1-O-pentyl 5-O-(2,4,5-trichlorophenyl) pentanedioate (PubChem CID 91708765) has the molecular formula C16H19Cl3O4 and a molecular weight of 381.68 g/mol. Its IUPAC name is 1-O-pentyl 5-O-(2,4,5-trichlorophenyl) pentanedioate.

Molecular Properties

Compound Name1-O-pentyl 5-O-(2,4,5-trichlorophenyl) pentanedioate
PubChem CID91708765
Molecular FormulaC16H19Cl3O4
Molecular Weight381.68 g/mol
Exact Mass380.03
IUPAC Name1-O-pentyl 5-O-(2,4,5-trichlorophenyl) pentanedioate
SMILESCCCCCOC(=O)CCCC(=O)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H19Cl3O4/c1-2-3-4-8-22-15(20)6-5-7-16(21)23-14-10-12(18)11(17)9-13(14)19/h9-10H,2-8H2,1H3
InChIKeyXTOBBTRUDWCLJZ-UHFFFAOYSA-N
XLogP5.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.68
LogP ≤ 55.46
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_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-dodecyl 6-O-(2,4,5-trichlorophenyl) hexanedioate
CID 91713643
(2,4,5-trichlorophenyl) nonanoate
CID 14658233
1-O-pentyl 5-O-(2,3,4,5-tetrachlorophenyl) pentanedioate
CID 91705446
5-O-(2-chloro-5-methylphenyl) 1-O-tridecyl pentanedioate
CID 91708002
6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate
CID 91713504
10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate
CID 91729364
1-O-hexyl 5-O-(2,3,5,6-tetrachlorophenyl) pentanedioate
CID 91705435
10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate
CID 91729248
4-O-(2-chloro-5-methylphenyl) 1-O-tetradecyl butanedioate
CID 91701653
4-O-(2-chloro-5-methylphenyl) 1-O-hexyl butanedioate
CID 91702491
5-O-(2,3-dichlorophenyl) 1-O-pentyl pentanedioate
CID 91708768
1-O-decyl 5-O-(3,4,5-trichlorophenyl) pentanedioate
CID 91709358

Frequently Asked Questions

What is the IUPAC name of 1-O-pentyl 5-O-(2,4,5-trichlorophenyl) pentanedioate?
The IUPAC name of 1-O-pentyl 5-O-(2,4,5-trichlorophenyl) pentanedioate (CID 91708765) is 1-O-pentyl 5-O-(2,4,5-trichlorophenyl) pentanedioate.
What is the SMILES notation for 1-O-pentyl 5-O-(2,4,5-trichlorophenyl) pentanedioate?
The canonical SMILES for 1-O-pentyl 5-O-(2,4,5-trichlorophenyl) pentanedioate is CCCCCOC(=O)CCCC(=O)Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 1-O-pentyl 5-O-(2,4,5-trichlorophenyl) pentanedioate?
The InChIKey is XTOBBTRUDWCLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl3O4/c1-2-3-4-8-22-15(20)6-5-7-16(21)23-14-10-12(18)11(17)9-13(14)19/h9-10H,2-8H2,1H3.
What are the key properties of 1-O-pentyl 5-O-(2,4,5-trichlorophenyl) pentanedioate?
1-O-pentyl 5-O-(2,4,5-trichlorophenyl) pentanedioate has a molecular weight of 381.68 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-pentyl 5-O-(2,4,5-trichlorophenyl) pentanedioate is sourced from PubChem (CID 91708765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).