2-(3-benzoyloxy-2-methyl-3-oxopropyl)-4-butylbenzoic acid

C22H24O5 — CID 175108140

IUPAC2-(3-benzoyloxy-2-methyl-3-oxopropyl)-4-butylbenzoic acid
SMILESCCCCc1ccc(C(=O)O)c(CC(C)C(=O)OC(=O)c2ccccc2)c1
InChIInChI=1S/C22H24O5/c1-3-4-8-16-11-12-19(20(23)24)18(14-16)13-15(2)21(25)27-22(26)17-9-6-5-7-10-17/h5-7,9-12,14-15H,3-4,8,13H2,1-2H3,(H,23,24)
InChIKeyZKMDKYLKICHRDZ-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.29
Rot. Bonds8

About 2-(3-benzoyloxy-2-methyl-3-oxopropyl)-4-butylbenzoic acid

2-(3-benzoyloxy-2-methyl-3-oxopropyl)-4-butylbenzoic acid (PubChem CID 175108140) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-(3-benzoyloxy-2-methyl-3-oxopropyl)-4-butylbenzoic acid.

Molecular Properties

Compound Name2-(3-benzoyloxy-2-methyl-3-oxopropyl)-4-butylbenzoic acid
PubChem CID175108140
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name2-(3-benzoyloxy-2-methyl-3-oxopropyl)-4-butylbenzoic acid
SMILESCCCCc1ccc(C(=O)O)c(CC(C)C(=O)OC(=O)c2ccccc2)c1
InChIInChI=1S/C22H24O5/c1-3-4-8-16-11-12-19(20(23)24)18(14-16)13-15(2)21(25)27-22(26)17-9-6-5-7-10-17/h5-7,9-12,14-15H,3-4,8,13H2,1-2H3,(H,23,24)
InChIKeyZKMDKYLKICHRDZ-UHFFFAOYSA-N
XLogP4.29
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2,4-dibutylphenyl)-phenylmethanone
CID 154224122
benzoyloxycarbonyl 2,4-dipropylbenzoate
CID 175108274
butyl benzoate;2-butylbenzoic acid
CID 159034222
(3-butylbenzoyl) 3-butylbenzoate
CID 139993178
bis(2-methylpropyl) 4-butylbenzene-1,2-dicarboxylate
CID 23502202
4-butyl-2-hydroxybenzoic acid
CID 14895249
bis(4-propylbenzoyl) 2,4-dimethylpentanedioate
CID 172743150
3-(4-butylphenyl)benzoic acid
CID 2757303
bis(2,4-dibutylphenyl) benzene-1,4-dicarboxylate
CID 70631476
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
2-(4-phenylmethoxycarbonylphenoxy)carbonyl-5-undecylbenzoic acid
CID 19824462
2-(cyanomethyl)-4-octylbenzoic acid
CID 135331865

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzoyloxy-2-methyl-3-oxopropyl)-4-butylbenzoic acid?
The IUPAC name of 2-(3-benzoyloxy-2-methyl-3-oxopropyl)-4-butylbenzoic acid (CID 175108140) is 2-(3-benzoyloxy-2-methyl-3-oxopropyl)-4-butylbenzoic acid.
What is the SMILES notation for 2-(3-benzoyloxy-2-methyl-3-oxopropyl)-4-butylbenzoic acid?
The canonical SMILES for 2-(3-benzoyloxy-2-methyl-3-oxopropyl)-4-butylbenzoic acid is CCCCc1ccc(C(=O)O)c(CC(C)C(=O)OC(=O)c2ccccc2)c1.
What is the InChIKey of 2-(3-benzoyloxy-2-methyl-3-oxopropyl)-4-butylbenzoic acid?
The InChIKey is ZKMDKYLKICHRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O5/c1-3-4-8-16-11-12-19(20(23)24)18(14-16)13-15(2)21(25)27-22(26)17-9-6-5-7-10-17/h5-7,9-12,14-15H,3-4,8,13H2,1-2H3,(H,23,24).
What are the key properties of 2-(3-benzoyloxy-2-methyl-3-oxopropyl)-4-butylbenzoic acid?
2-(3-benzoyloxy-2-methyl-3-oxopropyl)-4-butylbenzoic acid has a molecular weight of 368.43 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzoyloxy-2-methyl-3-oxopropyl)-4-butylbenzoic acid is sourced from PubChem (CID 175108140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).