diphenyl 3-(2-ethylhexyl)benzene-1,2-dicarboxylate

C28H30O4 — CID 22463036

IUPACdiphenyl 3-(2-ethylhexyl)benzene-1,2-dicarboxylate
SMILESCCCCC(CC)Cc1cccc(C(=O)Oc2ccccc2)c1C(=O)Oc1ccccc1
InChIInChI=1S/C28H30O4/c1-3-5-13-21(4-2)20-22-14-12-19-25(27(29)31-23-15-8-6-9-16-23)26(22)28(30)32-24-17-10-7-11-18-24/h6-12,14-19,21H,3-5,13,20H2,1-2H3
InChIKeyXJLOHYRSIWWWKU-UHFFFAOYSA-N
MW430.54 g/mol
LogP6.88
Rot. Bonds10

About diphenyl 3-(2-ethylhexyl)benzene-1,2-dicarboxylate

diphenyl 3-(2-ethylhexyl)benzene-1,2-dicarboxylate (PubChem CID 22463036) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is diphenyl 3-(2-ethylhexyl)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namediphenyl 3-(2-ethylhexyl)benzene-1,2-dicarboxylate
PubChem CID22463036
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Namediphenyl 3-(2-ethylhexyl)benzene-1,2-dicarboxylate
SMILESCCCCC(CC)Cc1cccc(C(=O)Oc2ccccc2)c1C(=O)Oc1ccccc1
InChIInChI=1S/C28H30O4/c1-3-5-13-21(4-2)20-22-14-12-19-25(27(29)31-23-15-8-6-9-16-23)26(22)28(30)32-24-17-10-7-11-18-24/h6-12,14-19,21H,3-5,13,20H2,1-2H3
InChIKeyXJLOHYRSIWWWKU-UHFFFAOYSA-N
XLogP6.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diphenyl 3-(2-ethylhexyl)benzene-1,2-dicarboxylate?
The IUPAC name of diphenyl 3-(2-ethylhexyl)benzene-1,2-dicarboxylate (CID 22463036) is diphenyl 3-(2-ethylhexyl)benzene-1,2-dicarboxylate.
What is the SMILES notation for diphenyl 3-(2-ethylhexyl)benzene-1,2-dicarboxylate?
The canonical SMILES for diphenyl 3-(2-ethylhexyl)benzene-1,2-dicarboxylate is CCCCC(CC)Cc1cccc(C(=O)Oc2ccccc2)c1C(=O)Oc1ccccc1.
What is the InChIKey of diphenyl 3-(2-ethylhexyl)benzene-1,2-dicarboxylate?
The InChIKey is XJLOHYRSIWWWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O4/c1-3-5-13-21(4-2)20-22-14-12-19-25(27(29)31-23-15-8-6-9-16-23)26(22)28(30)32-24-17-10-7-11-18-24/h6-12,14-19,21H,3-5,13,20H2,1-2H3.
What are the key properties of diphenyl 3-(2-ethylhexyl)benzene-1,2-dicarboxylate?
diphenyl 3-(2-ethylhexyl)benzene-1,2-dicarboxylate has a molecular weight of 430.54 g/mol, XLogP of 6.88, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl 3-(2-ethylhexyl)benzene-1,2-dicarboxylate is sourced from PubChem (CID 22463036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).