[2-(2,2-dimethylpropanoyloxy)phenyl] benzoate

C18H18O4 — CID 2320209

IUPAC[2-(2,2-dimethylpropanoyloxy)phenyl] benzoate
SMILESCC(C)(C)C(=O)Oc1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C18H18O4/c1-18(2,3)17(20)22-15-12-8-7-11-14(15)21-16(19)13-9-5-4-6-10-13/h4-12H,1-3H3
InChIKeyOERYIFUFARIBEQ-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.86
Rot. Bonds3

About [2-(2,2-dimethylpropanoyloxy)phenyl] benzoate

[2-(2,2-dimethylpropanoyloxy)phenyl] benzoate (PubChem CID 2320209) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is [2-(2,2-dimethylpropanoyloxy)phenyl] benzoate.

Molecular Properties

Compound Name[2-(2,2-dimethylpropanoyloxy)phenyl] benzoate
PubChem CID2320209
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name[2-(2,2-dimethylpropanoyloxy)phenyl] benzoate
SMILESCC(C)(C)C(=O)Oc1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C18H18O4/c1-18(2,3)17(20)22-15-12-8-7-11-14(15)21-16(19)13-9-5-4-6-10-13/h4-12H,1-3H3
InChIKeyOERYIFUFARIBEQ-UHFFFAOYSA-N
XLogP3.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-(2-benzoyloxy-2-methylpropanoyl)oxyphenoxy]-2-methyl-1-oxopropan-2-yl] benzoate
CID 141424460
(2-tert-butylphenyl) benzoate
CID 734595
2,6-bis(2,2-dimethylpropanoyloxy)benzoic acid
CID 67574318
[2-(2-bromo-2-methylpropanoyl)oxyphenyl] 2-bromo-2-methylpropanoate
CID 101006572
[2-(2-oxopropoxy)phenyl] benzoate
CID 2142046
(2-cyanatophenyl) benzoate
CID 151830190
(2-nitrooxyphenyl) benzoate
CID 151932386
(2-ethylsulfonylphenyl) benzoate
CID 174700811
[2-(2-oxopropyl)phenyl] 2,2-dimethylpropanoate
CID 13066161
(2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate
CID 172852999
ethyl 2-(2,2-dimethylpropanoyloxy)benzoate
CID 71314327
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropyl] benzoate
CID 25065635

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethylpropanoyloxy)phenyl] benzoate?
The IUPAC name of [2-(2,2-dimethylpropanoyloxy)phenyl] benzoate (CID 2320209) is [2-(2,2-dimethylpropanoyloxy)phenyl] benzoate.
What is the SMILES notation for [2-(2,2-dimethylpropanoyloxy)phenyl] benzoate?
The canonical SMILES for [2-(2,2-dimethylpropanoyloxy)phenyl] benzoate is CC(C)(C)C(=O)Oc1ccccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-(2,2-dimethylpropanoyloxy)phenyl] benzoate?
The InChIKey is OERYIFUFARIBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-18(2,3)17(20)22-15-12-8-7-11-14(15)21-16(19)13-9-5-4-6-10-13/h4-12H,1-3H3.
What are the key properties of [2-(2,2-dimethylpropanoyloxy)phenyl] benzoate?
[2-(2,2-dimethylpropanoyloxy)phenyl] benzoate has a molecular weight of 298.34 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethylpropanoyloxy)phenyl] benzoate is sourced from PubChem (CID 2320209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).