1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) butanedioate

C15H16Cl4O4 — CID 91701439

IUPAC1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) butanedioate
SMILESCCCCCOC(=O)CCC(=O)Oc1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C15H16Cl4O4/c1-2-3-4-7-22-11(20)5-6-12(21)23-15-10(17)8-9(16)13(18)14(15)19/h8H,2-7H2,1H3
InChIKeyHOZYPLZLDHHARN-UHFFFAOYSA-N
MW402.10 g/mol
LogP5.72
Rot. Bonds8

About 1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) butanedioate

1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) butanedioate (PubChem CID 91701439) has the molecular formula C15H16Cl4O4 and a molecular weight of 402.10 g/mol. Its IUPAC name is 1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) butanedioate.

Molecular Properties

Compound Name1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) butanedioate
PubChem CID91701439
Molecular FormulaC15H16Cl4O4
Molecular Weight402.10 g/mol
Exact Mass399.98
IUPAC Name1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) butanedioate
SMILESCCCCCOC(=O)CCC(=O)Oc1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C15H16Cl4O4/c1-2-3-4-7-22-11(20)5-6-12(21)23-15-10(17)8-9(16)13(18)14(15)19/h8H,2-7H2,1H3
InChIKeyHOZYPLZLDHHARN-UHFFFAOYSA-N
XLogP5.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.10
LogP ≤ 55.72
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-dodecyl 4-O-(2,3,5,6-tetrachlorophenyl) butanedioate
CID 91701565
1-O-octyl 6-O-(2,3,5,6-tetrachlorophenyl) hexanedioate
CID 91713610
1-O-hexyl 5-O-(2,3,5,6-tetrachlorophenyl) pentanedioate
CID 91705435
1-O-hexyl 10-O-(2,3,5,6-tetrachlorophenyl) decanedioate
CID 91729363
1-O-butyl 5-O-(2,3,5,6-tetrachlorophenyl) pentanedioate
CID 91706963
1-O-decyl 4-O-(3,4,5-trichlorophenyl) butanedioate
CID 91701592
1-O-heptyl 5-O-(2,3,4,5,6-pentachlorophenyl) pentanedioate
CID 91706265
1-O-pentyl 5-O-(2,3,4,5-tetrachlorophenyl) pentanedioate
CID 91705446
1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate
CID 91725240
1-O-dodecyl 6-O-(2,3,6-trichlorophenyl) hexanedioate
CID 91713645
1-O-decyl 5-O-(3,4,5-trichlorophenyl) pentanedioate
CID 91709358
1-O-pentyl 5-O-(2,4,5-trichlorophenyl) pentanedioate
CID 91708765

Frequently Asked Questions

What is the IUPAC name of 1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) butanedioate?
The IUPAC name of 1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) butanedioate (CID 91701439) is 1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) butanedioate.
What is the SMILES notation for 1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) butanedioate?
The canonical SMILES for 1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) butanedioate is CCCCCOC(=O)CCC(=O)Oc1c(Cl)cc(Cl)c(Cl)c1Cl.
What is the InChIKey of 1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) butanedioate?
The InChIKey is HOZYPLZLDHHARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl4O4/c1-2-3-4-7-22-11(20)5-6-12(21)23-15-10(17)8-9(16)13(18)14(15)19/h8H,2-7H2,1H3.
What are the key properties of 1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) butanedioate?
1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) butanedioate has a molecular weight of 402.10 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) butanedioate is sourced from PubChem (CID 91701439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).