methyl 4-(2-oxooxolan-3-yl)benzoate

C12H12O4 — CID 138963901

IUPACmethyl 4-(2-oxooxolan-3-yl)benzoate
SMILESCOC(=O)c1ccc(C2CCOC2=O)cc1
InChIInChI=1S/C12H12O4/c1-15-11(13)9-4-2-8(3-5-9)10-6-7-16-12(10)14/h2-5,10H,6-7H2,1H3
InChIKeyYSJYKVBYXDTEBQ-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.50
Rot. Bonds2

About methyl 4-(2-oxooxolan-3-yl)benzoate

methyl 4-(2-oxooxolan-3-yl)benzoate (PubChem CID 138963901) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is methyl 4-(2-oxooxolan-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-oxooxolan-3-yl)benzoate
PubChem CID138963901
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Namemethyl 4-(2-oxooxolan-3-yl)benzoate
SMILESCOC(=O)c1ccc(C2CCOC2=O)cc1
InChIInChI=1S/C12H12O4/c1-15-11(13)9-4-2-8(3-5-9)10-6-7-16-12(10)14/h2-5,10H,6-7H2,1H3
InChIKeyYSJYKVBYXDTEBQ-UHFFFAOYSA-N
XLogP1.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(3S)-2-oxooxolan-3-yl]benzoate
CID 164681633
4-[(3R)-2-oxooxolan-3-yl]benzoic acid
CID 86754139
(3S)-3-(4-methoxyphenyl)oxolan-2-one
CID 124514698
methyl 4-[[(2-oxooxolan-3-yl)amino]methyl]benzoate
CID 43823979
3-pyridin-4-yloxolan-2-one
CID 55297132
methyl 4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-yl]benzoate
CID 102064566
methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate
CID 164666440
methyl 4-(2-oxo-1,3-diazinan-4-yl)benzoate
CID 138974808
methyl 6-cyclopropylnaphthalene-2-carboxylate
CID 54752886
methyl 4-(4-oxo-1,3-thiazolidin-2-yl)benzoate
CID 3119561
methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate
CID 67375575
[(3R)-2-oxooxolan-3-yl] 4-acetamidobenzoate
CID 2122814

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-oxooxolan-3-yl)benzoate?
The IUPAC name of methyl 4-(2-oxooxolan-3-yl)benzoate (CID 138963901) is methyl 4-(2-oxooxolan-3-yl)benzoate.
What is the SMILES notation for methyl 4-(2-oxooxolan-3-yl)benzoate?
The canonical SMILES for methyl 4-(2-oxooxolan-3-yl)benzoate is COC(=O)c1ccc(C2CCOC2=O)cc1.
What is the InChIKey of methyl 4-(2-oxooxolan-3-yl)benzoate?
The InChIKey is YSJYKVBYXDTEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-15-11(13)9-4-2-8(3-5-9)10-6-7-16-12(10)14/h2-5,10H,6-7H2,1H3.
What are the key properties of methyl 4-(2-oxooxolan-3-yl)benzoate?
methyl 4-(2-oxooxolan-3-yl)benzoate has a molecular weight of 220.22 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-oxooxolan-3-yl)benzoate is sourced from PubChem (CID 138963901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).