4-(3-tert-butylbenzoyl)phthalic acid

C19H18O5 — CID 174762962

IUPAC4-(3-tert-butylbenzoyl)phthalic acid
SMILESCC(C)(C)c1cccc(C(=O)c2ccc(C(=O)O)c(C(=O)O)c2)c1
InChIInChI=1S/C19H18O5/c1-19(2,3)13-6-4-5-11(9-13)16(20)12-7-8-14(17(21)22)15(10-12)18(23)24/h4-10H,1-3H3,(H,21,22)(H,23,24)
InChIKeyCRAQMFJNHRDHTA-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.61
Rot. Bonds4

About 4-(3-tert-butylbenzoyl)phthalic acid

4-(3-tert-butylbenzoyl)phthalic acid (PubChem CID 174762962) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is 4-(3-tert-butylbenzoyl)phthalic acid.

Molecular Properties

Compound Name4-(3-tert-butylbenzoyl)phthalic acid
PubChem CID174762962
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name4-(3-tert-butylbenzoyl)phthalic acid
SMILESCC(C)(C)c1cccc(C(=O)c2ccc(C(=O)O)c(C(=O)O)c2)c1
InChIInChI=1S/C19H18O5/c1-19(2,3)13-6-4-5-11(9-13)16(20)12-7-8-14(17(21)22)15(10-12)18(23)24/h4-10H,1-3H3,(H,21,22)(H,23,24)
InChIKeyCRAQMFJNHRDHTA-UHFFFAOYSA-N
XLogP3.61
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzoyl-4-tert-butylbenzoic acid
CID 3106283
4-benzoylphthalic acid;bis(carbon dioxide)
CID 159894307
4-tert-butyl-2-(4-carboxybenzoyl)benzoic acid
CID 919103
4-(3-carboxy-4-propan-2-ylbenzoyl)phthalic acid
CID 138726087
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
4-(2-carboxybenzoyl)benzene-1,3-dicarboxylic acid
CID 143439046
[3-(2-hydroxypropan-2-yl)phenyl]-[4-(2-hydroxypropan-2-yl)phenyl]methanone
CID 66721962
4-[3-(4-carboxybenzoyl)benzoyl]benzoic acid
CID 22561490
3-(3-carboxybenzoyl)benzoic acid
CID 754396
4-(2-acetylbenzoyl)phthalic acid
CID 71123619
benzene-1,2,4-tricarboxylic acid;3-(2,3-dicarboxybenzoyl)phthalic acid
CID 166709208
4-(2-methylbenzoyl)phthalic acid
CID 22362607

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylbenzoyl)phthalic acid?
The IUPAC name of 4-(3-tert-butylbenzoyl)phthalic acid (CID 174762962) is 4-(3-tert-butylbenzoyl)phthalic acid.
What is the SMILES notation for 4-(3-tert-butylbenzoyl)phthalic acid?
The canonical SMILES for 4-(3-tert-butylbenzoyl)phthalic acid is CC(C)(C)c1cccc(C(=O)c2ccc(C(=O)O)c(C(=O)O)c2)c1.
What is the InChIKey of 4-(3-tert-butylbenzoyl)phthalic acid?
The InChIKey is CRAQMFJNHRDHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5/c1-19(2,3)13-6-4-5-11(9-13)16(20)12-7-8-14(17(21)22)15(10-12)18(23)24/h4-10H,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 4-(3-tert-butylbenzoyl)phthalic acid?
4-(3-tert-butylbenzoyl)phthalic acid has a molecular weight of 326.35 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butylbenzoyl)phthalic acid is sourced from PubChem (CID 174762962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).