tetraoctyl benzene-1,2,3,4-tetracarboxylate

C42H70O8 — CID 68783223

IUPACtetraoctyl benzene-1,2,3,4-tetracarboxylate
SMILESCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC)c(C(=O)OCCCCCCCC)c1C(=O)OCCCCCCCC
InChIInChI=1S/C42H70O8/c1-5-9-13-17-21-25-31-47-39(43)35-29-30-36(40(44)48-32-26-22-18-14-10-6-2)38(42(46)50-34-28-24-20-16-12-8-4)37(35)41(45)49-33-27-23-19-15-11-7-3/h29-30H,5-28,31-34H2,1-4H3
InChIKeyKKWMIKAPXGRFBQ-UHFFFAOYSA-N
MW703.01 g/mol
LogP11.76
Rot. Bonds32

About tetraoctyl benzene-1,2,3,4-tetracarboxylate

tetraoctyl benzene-1,2,3,4-tetracarboxylate (PubChem CID 68783223) has the molecular formula C42H70O8 and a molecular weight of 703.01 g/mol. Its IUPAC name is tetraoctyl benzene-1,2,3,4-tetracarboxylate.

Molecular Properties

Compound Nametetraoctyl benzene-1,2,3,4-tetracarboxylate
PubChem CID68783223
Molecular FormulaC42H70O8
Molecular Weight703.01 g/mol
Exact Mass702.51
IUPAC Nametetraoctyl benzene-1,2,3,4-tetracarboxylate
SMILESCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC)c(C(=O)OCCCCCCCC)c1C(=O)OCCCCCCCC
InChIInChI=1S/C42H70O8/c1-5-9-13-17-21-25-31-47-39(43)35-29-30-36(40(44)48-32-26-22-18-14-10-6-2)38(42(46)50-34-28-24-20-16-12-8-4)37(35)41(45)49-33-27-23-19-15-11-7-3/h29-30H,5-28,31-34H2,1-4H3
InChIKeyKKWMIKAPXGRFBQ-UHFFFAOYSA-N
XLogP11.76
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.01
LogP ≤ 511.76
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

tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
triicosyl benzene-1,2,3-tricarboxylate
CID 90768714
4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid
CID 141143977
dihexyl 3-hydroxybenzene-1,2-dicarboxylate
CID 151135672
dioctyl 3-ethylbenzene-1,2-dicarboxylate
CID 138733910
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868

Frequently Asked Questions

What is the IUPAC name of tetraoctyl benzene-1,2,3,4-tetracarboxylate?
The IUPAC name of tetraoctyl benzene-1,2,3,4-tetracarboxylate (CID 68783223) is tetraoctyl benzene-1,2,3,4-tetracarboxylate.
What is the SMILES notation for tetraoctyl benzene-1,2,3,4-tetracarboxylate?
The canonical SMILES for tetraoctyl benzene-1,2,3,4-tetracarboxylate is CCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC)c(C(=O)OCCCCCCCC)c1C(=O)OCCCCCCCC.
What is the InChIKey of tetraoctyl benzene-1,2,3,4-tetracarboxylate?
The InChIKey is KKWMIKAPXGRFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H70O8/c1-5-9-13-17-21-25-31-47-39(43)35-29-30-36(40(44)48-32-26-22-18-14-10-6-2)38(42(46)50-34-28-24-20-16-12-8-4)37(35)41(45)49-33-27-23-19-15-11-7-3/h29-30H,5-28,31-34H2,1-4H3.
What are the key properties of tetraoctyl benzene-1,2,3,4-tetracarboxylate?
tetraoctyl benzene-1,2,3,4-tetracarboxylate has a molecular weight of 703.01 g/mol, XLogP of 11.76, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetraoctyl benzene-1,2,3,4-tetracarboxylate is sourced from PubChem (CID 68783223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).