tris(7-chloro-3,7-dimethyloctyl) benzene-1,3,5-tricarboxylate

C39H63Cl3O6 — CID 71202816

IUPACtris(7-chloro-3,7-dimethyloctyl) benzene-1,3,5-tricarboxylate
SMILESCC(CCCC(C)(C)Cl)CCOC(=O)c1cc(C(=O)OCCC(C)CCCC(C)(C)Cl)cc(C(=O)OCCC(C)CCCC(C)(C)Cl)c1
InChIInChI=1S/C39H63Cl3O6/c1-28(13-10-19-37(4,5)40)16-22-46-34(43)31-25-32(35(44)47-23-17-29(2)14-11-20-38(6,7)41)27-33(26-31)36(45)48-24-18-30(3)15-12-21-39(8,9)42/h25-30H,10-24H2,1-9H3
InChIKeyUZPAQWIQBGXZND-UHFFFAOYSA-N
MW734.29 g/mol
LogP11.80
Rot. Bonds24

About tris(7-chloro-3,7-dimethyloctyl) benzene-1,3,5-tricarboxylate

tris(7-chloro-3,7-dimethyloctyl) benzene-1,3,5-tricarboxylate (PubChem CID 71202816) has the molecular formula C39H63Cl3O6 and a molecular weight of 734.29 g/mol. Its IUPAC name is tris(7-chloro-3,7-dimethyloctyl) benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris(7-chloro-3,7-dimethyloctyl) benzene-1,3,5-tricarboxylate
PubChem CID71202816
Molecular FormulaC39H63Cl3O6
Molecular Weight734.29 g/mol
Exact Mass732.37
IUPAC Nametris(7-chloro-3,7-dimethyloctyl) benzene-1,3,5-tricarboxylate
SMILESCC(CCCC(C)(C)Cl)CCOC(=O)c1cc(C(=O)OCCC(C)CCCC(C)(C)Cl)cc(C(=O)OCCC(C)CCCC(C)(C)Cl)c1
InChIInChI=1S/C39H63Cl3O6/c1-28(13-10-19-37(4,5)40)16-22-46-34(43)31-25-32(35(44)47-23-17-29(2)14-11-20-38(6,7)41)27-33(26-31)36(45)48-24-18-30(3)15-12-21-39(8,9)42/h25-30H,10-24H2,1-9H3
InChIKeyUZPAQWIQBGXZND-UHFFFAOYSA-N
XLogP11.80
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.29
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

bis(7-chloro-3,7-dimethyloctyl) benzene-1,4-dicarboxylate
CID 71202814
bis(3-methylpentyl) benzene-1,3-dicarboxylate
CID 67161864
3,7-dimethyloctyl 4-hydroxybenzoate
CID 139634402
3-hydroxybutyl 3,4,5-trihydroxybenzoate
CID 164521131
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
5-(2-methylpropoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 91210060
1-O-heptyl 4-O-(5-methoxy-3-methylpentyl) benzene-1,4-dicarboxylate
CID 91738313
4-methylheptyl benzoate
CID 163114376
3-(3-methylbutoxycarbonyl)benzoic acid;propane
CID 142336643
magnesium bis(3,5-bis(3-methylbutoxycarbonyl)benzenesulfonate)
CID 87698263
5-methyldecyl benzoate
CID 100952637
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394

Frequently Asked Questions

What is the IUPAC name of tris(7-chloro-3,7-dimethyloctyl) benzene-1,3,5-tricarboxylate?
The IUPAC name of tris(7-chloro-3,7-dimethyloctyl) benzene-1,3,5-tricarboxylate (CID 71202816) is tris(7-chloro-3,7-dimethyloctyl) benzene-1,3,5-tricarboxylate.
What is the SMILES notation for tris(7-chloro-3,7-dimethyloctyl) benzene-1,3,5-tricarboxylate?
The canonical SMILES for tris(7-chloro-3,7-dimethyloctyl) benzene-1,3,5-tricarboxylate is CC(CCCC(C)(C)Cl)CCOC(=O)c1cc(C(=O)OCCC(C)CCCC(C)(C)Cl)cc(C(=O)OCCC(C)CCCC(C)(C)Cl)c1.
What is the InChIKey of tris(7-chloro-3,7-dimethyloctyl) benzene-1,3,5-tricarboxylate?
The InChIKey is UZPAQWIQBGXZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H63Cl3O6/c1-28(13-10-19-37(4,5)40)16-22-46-34(43)31-25-32(35(44)47-23-17-29(2)14-11-20-38(6,7)41)27-33(26-31)36(45)48-24-18-30(3)15-12-21-39(8,9)42/h25-30H,10-24H2,1-9H3.
What are the key properties of tris(7-chloro-3,7-dimethyloctyl) benzene-1,3,5-tricarboxylate?
tris(7-chloro-3,7-dimethyloctyl) benzene-1,3,5-tricarboxylate has a molecular weight of 734.29 g/mol, XLogP of 11.80, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(7-chloro-3,7-dimethyloctyl) benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 71202816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).