1-O-pentyl 5-O-(2,3,4,5-tetrachlorophenyl) pentanedioate

C16H18Cl4O4 — CID 91705446

IUPAC1-O-pentyl 5-O-(2,3,4,5-tetrachlorophenyl) pentanedioate
SMILESCCCCCOC(=O)CCCC(=O)Oc1cc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C16H18Cl4O4/c1-2-3-4-8-23-12(21)6-5-7-13(22)24-11-9-10(17)14(18)16(20)15(11)19/h9H,2-8H2,1H3
InChIKeyVPJFAUQJSHOWQV-UHFFFAOYSA-N
MW416.13 g/mol
LogP6.11
Rot. Bonds9

About 1-O-pentyl 5-O-(2,3,4,5-tetrachlorophenyl) pentanedioate

1-O-pentyl 5-O-(2,3,4,5-tetrachlorophenyl) pentanedioate (PubChem CID 91705446) has the molecular formula C16H18Cl4O4 and a molecular weight of 416.13 g/mol. Its IUPAC name is 1-O-pentyl 5-O-(2,3,4,5-tetrachlorophenyl) pentanedioate.

Molecular Properties

Compound Name1-O-pentyl 5-O-(2,3,4,5-tetrachlorophenyl) pentanedioate
PubChem CID91705446
Molecular FormulaC16H18Cl4O4
Molecular Weight416.13 g/mol
Exact Mass414.00
IUPAC Name1-O-pentyl 5-O-(2,3,4,5-tetrachlorophenyl) pentanedioate
SMILESCCCCCOC(=O)CCCC(=O)Oc1cc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C16H18Cl4O4/c1-2-3-4-8-23-12(21)6-5-7-13(22)24-11-9-10(17)14(18)16(20)15(11)19/h9H,2-8H2,1H3
InChIKeyVPJFAUQJSHOWQV-UHFFFAOYSA-N
XLogP6.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.13
LogP ≤ 56.11
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-pentyl 5-O-(2,4,5-trichlorophenyl) pentanedioate
CID 91708765
1-O-decyl 5-O-(3,4,5-trichlorophenyl) pentanedioate
CID 91709358
1-O-dodecyl 6-O-(2,4,5-trichlorophenyl) hexanedioate
CID 91713643
1-O-hexyl 5-O-(2,3,5,6-tetrachlorophenyl) pentanedioate
CID 91705435
5-O-(2,3-dichlorophenyl) 1-O-pentyl pentanedioate
CID 91708768
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
1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) butanedioate
CID 91701439
1-O-butyl 5-O-(2,3,5,6-tetrachlorophenyl) pentanedioate
CID 91706963
5-O-(2,3-dichlorophenyl) 1-O-octyl pentanedioate
CID 91706953
5-O-(2,3-dichlorophenyl) 1-O-nonyl pentanedioate
CID 91709298
1-O-heptyl 5-O-(2,3,4,5,6-pentachlorophenyl) pentanedioate
CID 91706265

Frequently Asked Questions

What is the IUPAC name of 1-O-pentyl 5-O-(2,3,4,5-tetrachlorophenyl) pentanedioate?
The IUPAC name of 1-O-pentyl 5-O-(2,3,4,5-tetrachlorophenyl) pentanedioate (CID 91705446) is 1-O-pentyl 5-O-(2,3,4,5-tetrachlorophenyl) pentanedioate.
What is the SMILES notation for 1-O-pentyl 5-O-(2,3,4,5-tetrachlorophenyl) pentanedioate?
The canonical SMILES for 1-O-pentyl 5-O-(2,3,4,5-tetrachlorophenyl) pentanedioate is CCCCCOC(=O)CCCC(=O)Oc1cc(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 1-O-pentyl 5-O-(2,3,4,5-tetrachlorophenyl) pentanedioate?
The InChIKey is VPJFAUQJSHOWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl4O4/c1-2-3-4-8-23-12(21)6-5-7-13(22)24-11-9-10(17)14(18)16(20)15(11)19/h9H,2-8H2,1H3.
What are the key properties of 1-O-pentyl 5-O-(2,3,4,5-tetrachlorophenyl) pentanedioate?
1-O-pentyl 5-O-(2,3,4,5-tetrachlorophenyl) pentanedioate has a molecular weight of 416.13 g/mol, XLogP of 6.11, 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-(2,3,4,5-tetrachlorophenyl) pentanedioate is sourced from PubChem (CID 91705446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).