2-(2-ethylhexoxycarbonyl)benzoic acid

C16H22O4 — CID 20393

IUPAC2-(2-ethylhexoxycarbonyl)benzoic acid
SMILESCCCCC(CC)COC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)
InChIKeyDJDSLBVSSOQSLW-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.76
Rot. Bonds8

About 2-(2-ethylhexoxycarbonyl)benzoic acid

2-(2-ethylhexoxycarbonyl)benzoic acid (PubChem CID 20393) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-(2-ethylhexoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2-(2-ethylhexoxycarbonyl)benzoic acid
PubChem CID20393
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-(2-ethylhexoxycarbonyl)benzoic acid
SMILESCCCCC(CC)COC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)
InChIKeyDJDSLBVSSOQSLW-UHFFFAOYSA-N
XLogP3.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexoxycarbonyl)benzoic acid?
The IUPAC name of 2-(2-ethylhexoxycarbonyl)benzoic acid (CID 20393) is 2-(2-ethylhexoxycarbonyl)benzoic acid.
What is the SMILES notation for 2-(2-ethylhexoxycarbonyl)benzoic acid?
The canonical SMILES for 2-(2-ethylhexoxycarbonyl)benzoic acid is CCCCC(CC)COC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(2-ethylhexoxycarbonyl)benzoic acid?
The InChIKey is DJDSLBVSSOQSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18).
What are the key properties of 2-(2-ethylhexoxycarbonyl)benzoic acid?
2-(2-ethylhexoxycarbonyl)benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexoxycarbonyl)benzoic acid is sourced from PubChem (CID 20393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).