2-(3-tert-butyl-4-hydroxybenzoyl)benzoic acid

C18H18O4 — CID 139838866

IUPAC2-(3-tert-butyl-4-hydroxybenzoyl)benzoic acid
SMILESCC(C)(C)c1cc(C(=O)c2ccccc2C(=O)O)ccc1O
InChIInChI=1S/C18H18O4/c1-18(2,3)14-10-11(8-9-15(14)19)16(20)12-6-4-5-7-13(12)17(21)22/h4-10,19H,1-3H3,(H,21,22)
InChIKeyMMLSPBQVOHKFHJ-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.62
Rot. Bonds3

About 2-(3-tert-butyl-4-hydroxybenzoyl)benzoic acid

2-(3-tert-butyl-4-hydroxybenzoyl)benzoic acid (PubChem CID 139838866) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-(3-tert-butyl-4-hydroxybenzoyl)benzoic acid.

Molecular Properties

Compound Name2-(3-tert-butyl-4-hydroxybenzoyl)benzoic acid
PubChem CID139838866
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name2-(3-tert-butyl-4-hydroxybenzoyl)benzoic acid
SMILESCC(C)(C)c1cc(C(=O)c2ccccc2C(=O)O)ccc1O
InChIInChI=1S/C18H18O4/c1-18(2,3)14-10-11(8-9-15(14)19)16(20)12-6-4-5-7-13(12)17(21)22/h4-10,19H,1-3H3,(H,21,22)
InChIKeyMMLSPBQVOHKFHJ-UHFFFAOYSA-N
XLogP3.62
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-hydroxy-3-(2,4,4-trimethylpentan-2-yl)benzoyl]benzoic acid
CID 139838896
bis(3-tert-butyl-4-hydroxyphenyl)methanone
CID 57066598
(3-tert-butyl-4-hydroxyphenyl)-(2,4-dimethylphenyl)methanone
CID 86189379
[5-(2-carboxybenzoyl)-2-hydroxyphenyl]-oxoazanium
CID 142113442
2-[3-(2-carboxybenzoyl)benzoyl]benzoic acid
CID 153325075
2-benzoylbenzoic acid;hydrofluoride
CID 70485904
2-(4-bromo-3-methylbenzoyl)benzoic acid
CID 123816011
benzene-1,2-diol;phthalic acid
CID 160861167
(5-tert-butyl-2-hydroxyphenyl)-phenylmethanone
CID 517837
4-(2-acetylbenzoyl)phthalic acid
CID 71123619
2-benzoyl-4-tert-butylbenzoic acid
CID 3106283
(2-tert-butyl-5-methylphenyl)-phenylmethanone
CID 58452150

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-4-hydroxybenzoyl)benzoic acid?
The IUPAC name of 2-(3-tert-butyl-4-hydroxybenzoyl)benzoic acid (CID 139838866) is 2-(3-tert-butyl-4-hydroxybenzoyl)benzoic acid.
What is the SMILES notation for 2-(3-tert-butyl-4-hydroxybenzoyl)benzoic acid?
The canonical SMILES for 2-(3-tert-butyl-4-hydroxybenzoyl)benzoic acid is CC(C)(C)c1cc(C(=O)c2ccccc2C(=O)O)ccc1O.
What is the InChIKey of 2-(3-tert-butyl-4-hydroxybenzoyl)benzoic acid?
The InChIKey is MMLSPBQVOHKFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-18(2,3)14-10-11(8-9-15(14)19)16(20)12-6-4-5-7-13(12)17(21)22/h4-10,19H,1-3H3,(H,21,22).
What are the key properties of 2-(3-tert-butyl-4-hydroxybenzoyl)benzoic acid?
2-(3-tert-butyl-4-hydroxybenzoyl)benzoic acid has a molecular weight of 298.34 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-4-hydroxybenzoyl)benzoic acid is sourced from PubChem (CID 139838866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).