(2,2-dimethyl-4-oxocyclobutyl)methyl benzoate

C14H16O3 — CID 11207010

IUPAC(2,2-dimethyl-4-oxocyclobutyl)methyl benzoate
SMILESCC1(C)CC(=O)C1COC(=O)c1ccccc1
InChIInChI=1S/C14H16O3/c1-14(2)8-12(15)11(14)9-17-13(16)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
InChIKeyIFEONAZJEATTFQ-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.46
Rot. Bonds3

About (2,2-dimethyl-4-oxocyclobutyl)methyl benzoate

(2,2-dimethyl-4-oxocyclobutyl)methyl benzoate (PubChem CID 11207010) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (2,2-dimethyl-4-oxocyclobutyl)methyl benzoate.

Molecular Properties

Compound Name(2,2-dimethyl-4-oxocyclobutyl)methyl benzoate
PubChem CID11207010
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(2,2-dimethyl-4-oxocyclobutyl)methyl benzoate
SMILESCC1(C)CC(=O)C1COC(=O)c1ccccc1
InChIInChI=1S/C14H16O3/c1-14(2)8-12(15)11(14)9-17-13(16)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
InChIKeyIFEONAZJEATTFQ-UHFFFAOYSA-N
XLogP2.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-oxocyclobutyl)methyl benzoate
CID 15531476
[2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10823698
2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane
CID 155714321
(3-fluoro-4-hydroxy-4-methyloxolan-2-yl)methyl benzoate
CID 123554530
(1-methylcyclopropyl)methyl benzoate
CID 10465127
[(1S)-2-oxocyclohexyl]methyl benzoate
CID 125470780
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 92979836
[(1R)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 71314028
[(1R,2R)-2-(benzoyloxymethyl)-2-(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10545102
(1-methylcyclopropyl) benzoate
CID 14416714

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-4-oxocyclobutyl)methyl benzoate?
The IUPAC name of (2,2-dimethyl-4-oxocyclobutyl)methyl benzoate (CID 11207010) is (2,2-dimethyl-4-oxocyclobutyl)methyl benzoate.
What is the SMILES notation for (2,2-dimethyl-4-oxocyclobutyl)methyl benzoate?
The canonical SMILES for (2,2-dimethyl-4-oxocyclobutyl)methyl benzoate is CC1(C)CC(=O)C1COC(=O)c1ccccc1.
What is the InChIKey of (2,2-dimethyl-4-oxocyclobutyl)methyl benzoate?
The InChIKey is IFEONAZJEATTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-14(2)8-12(15)11(14)9-17-13(16)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3.
What are the key properties of (2,2-dimethyl-4-oxocyclobutyl)methyl benzoate?
(2,2-dimethyl-4-oxocyclobutyl)methyl benzoate has a molecular weight of 232.28 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-4-oxocyclobutyl)methyl benzoate is sourced from PubChem (CID 11207010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).