tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate

C42H70O8 — CID 141011153

IUPACtetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate
SMILESCC(C)CCCCCOC(=O)c1ccc(C(=O)OCCCCCC(C)C)c(C(=O)OCCCCCC(C)C)c1C(=O)OCCCCCC(C)C
InChIInChI=1S/C42H70O8/c1-31(2)21-13-9-17-27-47-39(43)35-25-26-36(40(44)48-28-18-10-14-22-32(3)4)38(42(46)50-30-20-12-16-24-34(7)8)37(35)41(45)49-29-19-11-15-23-33(5)6/h25-26,31-34H,9-24,27-30H2,1-8H3
InChIKeyIICSTWILGWETPU-UHFFFAOYSA-N
MW703.01 g/mol
LogP11.18
Rot. Bonds28

About tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate

tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate (PubChem CID 141011153) has the molecular formula C42H70O8 and a molecular weight of 703.01 g/mol. Its IUPAC name is tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate.

Molecular Properties

Compound Nametetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate
PubChem CID141011153
Molecular FormulaC42H70O8
Molecular Weight703.01 g/mol
Exact Mass702.51
IUPAC Nametetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate
SMILESCC(C)CCCCCOC(=O)c1ccc(C(=O)OCCCCCC(C)C)c(C(=O)OCCCCCC(C)C)c1C(=O)OCCCCCC(C)C
InChIInChI=1S/C42H70O8/c1-31(2)21-13-9-17-27-47-39(43)35-25-26-36(40(44)48-28-18-10-14-22-32(3)4)38(42(46)50-30-20-12-16-24-34(7)8)37(35)41(45)49-29-19-11-15-23-33(5)6/h25-26,31-34H,9-24,27-30H2,1-8H3
InChIKeyIICSTWILGWETPU-UHFFFAOYSA-N
XLogP11.18
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.01
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
tris(9-methyldecyl) benzene-1,2,4-tricarboxylate
CID 90907067
tetrakis(14-methylpentadecyl) 5-benzoylbenzene-1,2,3,4-tetracarboxylate
CID 139854996
bis(8-methylnonyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502274
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
bis(6-methylheptyl) 4-tert-butylbenzene-1,2-dicarboxylate
CID 23502171
tetrakis(14-methylpentadecyl) 5-phenylbenzene-1,2,3,4-tetracarboxylate
CID 139854982
bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene
CID 174765738
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
5-ethyl-2-(8-methylnonoxycarbonyl)benzoic acid
CID 139911690

Frequently Asked Questions

What is the IUPAC name of tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate?
The IUPAC name of tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate (CID 141011153) is tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate.
What is the SMILES notation for tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate?
The canonical SMILES for tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate is CC(C)CCCCCOC(=O)c1ccc(C(=O)OCCCCCC(C)C)c(C(=O)OCCCCCC(C)C)c1C(=O)OCCCCCC(C)C.
What is the InChIKey of tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate?
The InChIKey is IICSTWILGWETPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H70O8/c1-31(2)21-13-9-17-27-47-39(43)35-25-26-36(40(44)48-28-18-10-14-22-32(3)4)38(42(46)50-30-20-12-16-24-34(7)8)37(35)41(45)49-29-19-11-15-23-33(5)6/h25-26,31-34H,9-24,27-30H2,1-8H3.
What are the key properties of tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate?
tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate has a molecular weight of 703.01 g/mol, XLogP of 11.18, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate is sourced from PubChem (CID 141011153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).