2-[4-hydroxy-3-(2,4,4-trimethylpentan-2-yl)benzoyl]benzoic acid

C22H26O4 — CID 139838896

IUPAC2-[4-hydroxy-3-(2,4,4-trimethylpentan-2-yl)benzoyl]benzoic acid
SMILESCC(C)(C)CC(C)(C)c1cc(C(=O)c2ccccc2C(=O)O)ccc1O
InChIInChI=1S/C22H26O4/c1-21(2,3)13-22(4,5)17-12-14(10-11-18(17)23)19(24)15-8-6-7-9-16(15)20(25)26/h6-12,23H,13H2,1-5H3,(H,25,26)
InChIKeyUIMNYCMNGFRXID-UHFFFAOYSA-N
MW354.45 g/mol
LogP5.04
Rot. Bonds5

About 2-[4-hydroxy-3-(2,4,4-trimethylpentan-2-yl)benzoyl]benzoic acid

2-[4-hydroxy-3-(2,4,4-trimethylpentan-2-yl)benzoyl]benzoic acid (PubChem CID 139838896) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[4-hydroxy-3-(2,4,4-trimethylpentan-2-yl)benzoyl]benzoic acid.

Molecular Properties

Compound Name2-[4-hydroxy-3-(2,4,4-trimethylpentan-2-yl)benzoyl]benzoic acid
PubChem CID139838896
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name2-[4-hydroxy-3-(2,4,4-trimethylpentan-2-yl)benzoyl]benzoic acid
SMILESCC(C)(C)CC(C)(C)c1cc(C(=O)c2ccccc2C(=O)O)ccc1O
InChIInChI=1S/C22H26O4/c1-21(2,3)13-22(4,5)17-12-14(10-11-18(17)23)19(24)15-8-6-7-9-16(15)20(25)26/h6-12,23H,13H2,1-5H3,(H,25,26)
InChIKeyUIMNYCMNGFRXID-UHFFFAOYSA-N
XLogP5.04
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-tert-butyl-4-hydroxybenzoyl)benzoic acid
CID 139838866
2,3-bis(2,4,4-trimethylpentan-2-yl)benzene-1,4-diol;phthalic acid
CID 88519141
2-benzoylbenzoic acid;hydrofluoride
CID 70485904
[5-(2-carboxybenzoyl)-2-hydroxyphenyl]-oxoazanium
CID 142113442
2-[3-(2-carboxybenzoyl)benzoyl]benzoic acid
CID 153325075
2-(4-bromo-3-methylbenzoyl)benzoic acid
CID 123816011
4-methyl-2-(2,4,4-trimethylpentan-2-yl)phenol
CID 521263
4-(2-acetylbenzoyl)phthalic acid
CID 71123619
bis(3-tert-butyl-4-hydroxyphenyl)methanone
CID 57066598
2-(3-hydroxy-4-prop-2-enylbenzoyl)benzoic acid
CID 67766519
2-[4-(trihydroxy-λ4-sulfanyl)benzoyl]benzoic acid
CID 59081839
benzenecarbothioic S-acid;2-(2,4,4-trimethylpentan-2-yl)benzenecarbothioic S-acid
CID 146309199

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-3-(2,4,4-trimethylpentan-2-yl)benzoyl]benzoic acid?
The IUPAC name of 2-[4-hydroxy-3-(2,4,4-trimethylpentan-2-yl)benzoyl]benzoic acid (CID 139838896) is 2-[4-hydroxy-3-(2,4,4-trimethylpentan-2-yl)benzoyl]benzoic acid.
What is the SMILES notation for 2-[4-hydroxy-3-(2,4,4-trimethylpentan-2-yl)benzoyl]benzoic acid?
The canonical SMILES for 2-[4-hydroxy-3-(2,4,4-trimethylpentan-2-yl)benzoyl]benzoic acid is CC(C)(C)CC(C)(C)c1cc(C(=O)c2ccccc2C(=O)O)ccc1O.
What is the InChIKey of 2-[4-hydroxy-3-(2,4,4-trimethylpentan-2-yl)benzoyl]benzoic acid?
The InChIKey is UIMNYCMNGFRXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-21(2,3)13-22(4,5)17-12-14(10-11-18(17)23)19(24)15-8-6-7-9-16(15)20(25)26/h6-12,23H,13H2,1-5H3,(H,25,26).
What are the key properties of 2-[4-hydroxy-3-(2,4,4-trimethylpentan-2-yl)benzoyl]benzoic acid?
2-[4-hydroxy-3-(2,4,4-trimethylpentan-2-yl)benzoyl]benzoic acid has a molecular weight of 354.45 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-3-(2,4,4-trimethylpentan-2-yl)benzoyl]benzoic acid is sourced from PubChem (CID 139838896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).