cyclobutyl 3-methylbenzoate

C12H14O2 — CID 530470

IUPACcyclobutyl 3-methylbenzoate
SMILESCc1cccc(C(=O)OC2CCC2)c1
InChIInChI=1S/C12H14O2/c1-9-4-2-5-10(8-9)12(13)14-11-6-3-7-11/h2,4-5,8,11H,3,6-7H2,1H3
InChIKeyYEIVCBOAULAPEE-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.70
Rot. Bonds2

About cyclobutyl 3-methylbenzoate

cyclobutyl 3-methylbenzoate (PubChem CID 530470) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is cyclobutyl 3-methylbenzoate.

Molecular Properties

Compound Namecyclobutyl 3-methylbenzoate
PubChem CID530470
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Namecyclobutyl 3-methylbenzoate
SMILESCc1cccc(C(=O)OC2CCC2)c1
InChIInChI=1S/C12H14O2/c1-9-4-2-5-10(8-9)12(13)14-11-6-3-7-11/h2,4-5,8,11H,3,6-7H2,1H3
InChIKeyYEIVCBOAULAPEE-UHFFFAOYSA-N
XLogP2.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1-methylpiperidin-4-yl) 3-methylbenzoate chloride
CID 53347537
(1-methylpiperidin-1-ium-4-yl) 3-methylbenzoate chloride
CID 43834607
cyclopentyl 3-hydroxybenzoate
CID 82096879
oxan-2-yl 3-methylbenzoate
CID 139991124
cyclohexyl 3-bromobenzoate
CID 59510745
cyclohexyl 3-isocyanobenzoate
CID 101028151
(3-methylbenzoyl) 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 175555903
cyclobutyl 3,4-difluorobenzoate
CID 174934695
bis(4-aminocyclohexyl) benzene-1,3-dicarboxylate;propane
CID 67914272
cyclopentyl 3-amino-4-methylbenzoate
CID 61278814
cyclohexyl 3-(methylsulfamoyl)benzoate
CID 78840543
cyclopentyl 3-(carbamoylamino)benzoate
CID 47128803

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 3-methylbenzoate?
The IUPAC name of cyclobutyl 3-methylbenzoate (CID 530470) is cyclobutyl 3-methylbenzoate.
What is the SMILES notation for cyclobutyl 3-methylbenzoate?
The canonical SMILES for cyclobutyl 3-methylbenzoate is Cc1cccc(C(=O)OC2CCC2)c1.
What is the InChIKey of cyclobutyl 3-methylbenzoate?
The InChIKey is YEIVCBOAULAPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-9-4-2-5-10(8-9)12(13)14-11-6-3-7-11/h2,4-5,8,11H,3,6-7H2,1H3.
What are the key properties of cyclobutyl 3-methylbenzoate?
cyclobutyl 3-methylbenzoate has a molecular weight of 190.24 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 3-methylbenzoate is sourced from PubChem (CID 530470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).