2,4-bis(2-ethylhexoxycarbonyl)benzoic acid

C25H38O6 — CID 14048412

IUPAC2,4-bis(2-ethylhexoxycarbonyl)benzoic acid
SMILESCCCCC(CC)COC(=O)c1ccc(C(=O)O)c(C(=O)OCC(CC)CCCC)c1
InChIInChI=1S/C25H38O6/c1-5-9-11-18(7-3)16-30-24(28)20-13-14-21(23(26)27)22(15-20)25(29)31-17-19(8-4)12-10-6-2/h13-15,18-19H,5-12,16-17H2,1-4H3,(H,26,27)
InChIKeyWXSCEQXIHBEPIQ-UHFFFAOYSA-N
MW434.57 g/mol
LogP6.13
Rot. Bonds15

About 2,4-bis(2-ethylhexoxycarbonyl)benzoic acid

2,4-bis(2-ethylhexoxycarbonyl)benzoic acid (PubChem CID 14048412) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is 2,4-bis(2-ethylhexoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2,4-bis(2-ethylhexoxycarbonyl)benzoic acid
PubChem CID14048412
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Name2,4-bis(2-ethylhexoxycarbonyl)benzoic acid
SMILESCCCCC(CC)COC(=O)c1ccc(C(=O)O)c(C(=O)OCC(CC)CCCC)c1
InChIInChI=1S/C25H38O6/c1-5-9-11-18(7-3)16-30-24(28)20-13-14-21(23(26)27)22(15-20)25(29)31-17-19(8-4)12-10-6-2/h13-15,18-19H,5-12,16-17H2,1-4H3,(H,26,27)
InChIKeyWXSCEQXIHBEPIQ-UHFFFAOYSA-N
XLogP6.13
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2-ethylhexoxycarbonyl)benzoic acid?
The IUPAC name of 2,4-bis(2-ethylhexoxycarbonyl)benzoic acid (CID 14048412) is 2,4-bis(2-ethylhexoxycarbonyl)benzoic acid.
What is the SMILES notation for 2,4-bis(2-ethylhexoxycarbonyl)benzoic acid?
The canonical SMILES for 2,4-bis(2-ethylhexoxycarbonyl)benzoic acid is CCCCC(CC)COC(=O)c1ccc(C(=O)O)c(C(=O)OCC(CC)CCCC)c1.
What is the InChIKey of 2,4-bis(2-ethylhexoxycarbonyl)benzoic acid?
The InChIKey is WXSCEQXIHBEPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O6/c1-5-9-11-18(7-3)16-30-24(28)20-13-14-21(23(26)27)22(15-20)25(29)31-17-19(8-4)12-10-6-2/h13-15,18-19H,5-12,16-17H2,1-4H3,(H,26,27).
What are the key properties of 2,4-bis(2-ethylhexoxycarbonyl)benzoic acid?
2,4-bis(2-ethylhexoxycarbonyl)benzoic acid has a molecular weight of 434.57 g/mol, XLogP of 6.13, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2-ethylhexoxycarbonyl)benzoic acid is sourced from PubChem (CID 14048412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).