2-O-(2-tert-butylphenyl) 1-O-octyl benzene-1,2-dicarboxylate

C26H34O4 — CID 157306370

IUPAC2-O-(2-tert-butylphenyl) 1-O-octyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)Oc1ccccc1C(C)(C)C
InChIInChI=1S/C26H34O4/c1-5-6-7-8-9-14-19-29-24(27)20-15-10-11-16-21(20)25(28)30-23-18-13-12-17-22(23)26(2,3)4/h10-13,15-18H,5-9,14,19H2,1-4H3
InChIKeyBCNFWGDMZJZFQB-UHFFFAOYSA-N
MW410.55 g/mol
LogP6.72
Rot. Bonds10

About 2-O-(2-tert-butylphenyl) 1-O-octyl benzene-1,2-dicarboxylate

2-O-(2-tert-butylphenyl) 1-O-octyl benzene-1,2-dicarboxylate (PubChem CID 157306370) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is 2-O-(2-tert-butylphenyl) 1-O-octyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-tert-butylphenyl) 1-O-octyl benzene-1,2-dicarboxylate
PubChem CID157306370
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name2-O-(2-tert-butylphenyl) 1-O-octyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)Oc1ccccc1C(C)(C)C
InChIInChI=1S/C26H34O4/c1-5-6-7-8-9-14-19-29-24(27)20-15-10-11-16-21(20)25(28)30-23-18-13-12-17-22(23)26(2,3)4/h10-13,15-18H,5-9,14,19H2,1-4H3
InChIKeyBCNFWGDMZJZFQB-UHFFFAOYSA-N
XLogP6.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
1-O-heptyl 2-O-naphthalen-1-yl benzene-1,2-dicarboxylate
CID 6423492
CID 172705473
CID 172705473
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264

Frequently Asked Questions

What is the IUPAC name of 2-O-(2-tert-butylphenyl) 1-O-octyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-tert-butylphenyl) 1-O-octyl benzene-1,2-dicarboxylate (CID 157306370) is 2-O-(2-tert-butylphenyl) 1-O-octyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-tert-butylphenyl) 1-O-octyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-tert-butylphenyl) 1-O-octyl benzene-1,2-dicarboxylate is CCCCCCCCOC(=O)c1ccccc1C(=O)Oc1ccccc1C(C)(C)C.
What is the InChIKey of 2-O-(2-tert-butylphenyl) 1-O-octyl benzene-1,2-dicarboxylate?
The InChIKey is BCNFWGDMZJZFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O4/c1-5-6-7-8-9-14-19-29-24(27)20-15-10-11-16-21(20)25(28)30-23-18-13-12-17-22(23)26(2,3)4/h10-13,15-18H,5-9,14,19H2,1-4H3.
What are the key properties of 2-O-(2-tert-butylphenyl) 1-O-octyl benzene-1,2-dicarboxylate?
2-O-(2-tert-butylphenyl) 1-O-octyl benzene-1,2-dicarboxylate has a molecular weight of 410.55 g/mol, XLogP of 6.72, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-tert-butylphenyl) 1-O-octyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 157306370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).