2,3,4,5-tetrachloro-6-octan-2-yloxycarbonylbenzoic acid

C16H18Cl4O4 — CID 4196309

IUPAC2,3,4,5-tetrachloro-6-octan-2-yloxycarbonylbenzoic acid
SMILESCCCCCCC(C)OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C16H18Cl4O4/c1-3-4-5-6-7-8(2)24-16(23)10-9(15(21)22)11(17)13(19)14(20)12(10)18/h8H,3-7H2,1-2H3,(H,21,22)
InChIKeyIFIKZQZRVSEJIM-UHFFFAOYSA-N
MW416.13 g/mol
LogP6.51
Rot. Bonds8

About 2,3,4,5-tetrachloro-6-octan-2-yloxycarbonylbenzoic acid

2,3,4,5-tetrachloro-6-octan-2-yloxycarbonylbenzoic acid (PubChem CID 4196309) has the molecular formula C16H18Cl4O4 and a molecular weight of 416.13 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-octan-2-yloxycarbonylbenzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-octan-2-yloxycarbonylbenzoic acid
PubChem CID4196309
Molecular FormulaC16H18Cl4O4
Molecular Weight416.13 g/mol
Exact Mass414.00
IUPAC Name2,3,4,5-tetrachloro-6-octan-2-yloxycarbonylbenzoic acid
SMILESCCCCCCC(C)OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C16H18Cl4O4/c1-3-4-5-6-7-8(2)24-16(23)10-9(15(21)22)11(17)13(19)14(20)12(10)18/h8H,3-7H2,1-2H3,(H,21,22)
InChIKeyIFIKZQZRVSEJIM-UHFFFAOYSA-N
XLogP6.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.13
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

Fthalide
CID 33791
Tetrachlorophthalic acid
CID 12442
Dipropyl tetrachlorophthalate
CID 81346
Dimethyl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
CID 251065
1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrachloro-, 1,2-bis(2-ethylhexyl) ester
CID 118190
Dibutyl tetrachlorophthalate
CID 76389
3,4,5,6-Tetrachlorophenyl-1,2-dicrboxylatobis(tributyltin(IV))
CID 16684077
2,3,4,5-tetrachloro-6-[[(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl]oxycarbonyl]benzoic acid
CID 24853745
2,4,3-Benzodioxastannepin-1,5-dione, 3,3-dibutyl-6,7,8,9-tetrachloro-
CID 16683027
Isopropyl tetrachlorophthalate
CID 4622697
1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrachloro-, 1-butyl ester
CID 90430
Diethyl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
CID 251202

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-octan-2-yloxycarbonylbenzoic acid?
The IUPAC name of 2,3,4,5-tetrachloro-6-octan-2-yloxycarbonylbenzoic acid (CID 4196309) is 2,3,4,5-tetrachloro-6-octan-2-yloxycarbonylbenzoic acid.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-octan-2-yloxycarbonylbenzoic acid?
The canonical SMILES for 2,3,4,5-tetrachloro-6-octan-2-yloxycarbonylbenzoic acid is CCCCCCC(C)OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.
What is the InChIKey of 2,3,4,5-tetrachloro-6-octan-2-yloxycarbonylbenzoic acid?
The InChIKey is IFIKZQZRVSEJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl4O4/c1-3-4-5-6-7-8(2)24-16(23)10-9(15(21)22)11(17)13(19)14(20)12(10)18/h8H,3-7H2,1-2H3,(H,21,22).
What are the key properties of 2,3,4,5-tetrachloro-6-octan-2-yloxycarbonylbenzoic acid?
2,3,4,5-tetrachloro-6-octan-2-yloxycarbonylbenzoic acid has a molecular weight of 416.13 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrachloro-6-octan-2-yloxycarbonylbenzoic acid is sourced from PubChem (CID 4196309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).