(4-benzoylphenyl) 2,2-dimethylpentanoate

C20H22O3 — CID 70377336

IUPAC(4-benzoylphenyl) 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C20H22O3/c1-4-14-20(2,3)19(22)23-17-12-10-16(11-13-17)18(21)15-8-6-5-7-9-15/h5-13H,4,14H2,1-3H3
InChIKeyGXQNQZHEHIHJEX-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.65
Rot. Bonds6

About (4-benzoylphenyl) 2,2-dimethylpentanoate

(4-benzoylphenyl) 2,2-dimethylpentanoate (PubChem CID 70377336) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is (4-benzoylphenyl) 2,2-dimethylpentanoate.

Molecular Properties

Compound Name(4-benzoylphenyl) 2,2-dimethylpentanoate
PubChem CID70377336
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name(4-benzoylphenyl) 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C20H22O3/c1-4-14-20(2,3)19(22)23-17-12-10-16(11-13-17)18(21)15-8-6-5-7-9-15/h5-13H,4,14H2,1-3H3
InChIKeyGXQNQZHEHIHJEX-UHFFFAOYSA-N
XLogP4.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-benzoylphenyl) 2-bromo-2-methylpropanoate
CID 59741508
[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate
CID 155301055
(4-phenylmethoxyphenyl) 2,2-dimethylheptanoate
CID 118334741
phenyl 4-(dimethylamino)-2,2-dimethylbutanoate
CID 174861843
butane;(4-hydroxyphenyl)-phenylmethanone
CID 70634619
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-phenylmethanone
CID 145160096
2,2-dimethylpropane;diphenylmethanone
CID 159191976
(4-benzoylphenyl) 2-aminoacetate
CID 174837870
[4-[4-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 14669951
[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-phenylmethanone
CID 134955229
(4-hydroxyphenyl)-phenylmethanone;phenyl hydrogen carbonate
CID 118078754

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl) 2,2-dimethylpentanoate?
The IUPAC name of (4-benzoylphenyl) 2,2-dimethylpentanoate (CID 70377336) is (4-benzoylphenyl) 2,2-dimethylpentanoate.
What is the SMILES notation for (4-benzoylphenyl) 2,2-dimethylpentanoate?
The canonical SMILES for (4-benzoylphenyl) 2,2-dimethylpentanoate is CCCC(C)(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (4-benzoylphenyl) 2,2-dimethylpentanoate?
The InChIKey is GXQNQZHEHIHJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-4-14-20(2,3)19(22)23-17-12-10-16(11-13-17)18(21)15-8-6-5-7-9-15/h5-13H,4,14H2,1-3H3.
What are the key properties of (4-benzoylphenyl) 2,2-dimethylpentanoate?
(4-benzoylphenyl) 2,2-dimethylpentanoate has a molecular weight of 310.39 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl) 2,2-dimethylpentanoate is sourced from PubChem (CID 70377336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).