methyl 3-methyl-2-(2-oxooxolan-3-yl)oxybenzoate

C13H14O5 — CID 154517464

IUPACmethyl 3-methyl-2-(2-oxooxolan-3-yl)oxybenzoate
SMILESCOC(=O)c1cccc(C)c1OC1CCOC1=O
InChIInChI=1S/C13H14O5/c1-8-4-3-5-9(12(14)16-2)11(8)18-10-6-7-17-13(10)15/h3-5,10H,6-7H2,1-2H3
InChIKeyKDRKYYJXNWQBSD-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.48
Rot. Bonds3

About methyl 3-methyl-2-(2-oxooxolan-3-yl)oxybenzoate

methyl 3-methyl-2-(2-oxooxolan-3-yl)oxybenzoate (PubChem CID 154517464) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl 3-methyl-2-(2-oxooxolan-3-yl)oxybenzoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(2-oxooxolan-3-yl)oxybenzoate
PubChem CID154517464
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Namemethyl 3-methyl-2-(2-oxooxolan-3-yl)oxybenzoate
SMILESCOC(=O)c1cccc(C)c1OC1CCOC1=O
InChIInChI=1S/C13H14O5/c1-8-4-3-5-9(12(14)16-2)11(8)18-10-6-7-17-13(10)15/h3-5,10H,6-7H2,1-2H3
InChIKeyKDRKYYJXNWQBSD-UHFFFAOYSA-N
XLogP1.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-2-oxooxolan-3-yl] 2,3-dimethylbenzoate
CID 7815401
[(3R)-2-oxooxolan-3-yl] 2-methyl-3-nitrobenzoate
CID 2361800
[(3S)-2-oxooxolan-3-yl] 4-methoxynaphthalene-1-carboxylate
CID 8595816
(2-oxooxolan-3-yl) 2,3,4-trimethoxybenzoate
CID 23847503
(2-oxooxolan-3-yl) 2-(4-methylbenzoyl)benzoate
CID 23961947
methyl 3-nitro-4-[(3S)-2-oxooxolan-3-yl]oxybenzoate
CID 129306819
9-O-methyl 10-O-(2-oxooxan-3-yl) anthracene-9,10-dicarboxylate
CID 88949583
3-[2-[(1R)-1-hydroxyethyl]naphthalen-1-yl]oxyoxolan-2-one
CID 63365343
3-methyl-2-(oxolan-3-yloxy)benzoic acid
CID 112689928
dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane
CID 144706370
3-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]oxolan-2-one
CID 112620232
1-(2-cyclopentyloxy-3-methylphenyl)ethanone
CID 82079338

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(2-oxooxolan-3-yl)oxybenzoate?
The IUPAC name of methyl 3-methyl-2-(2-oxooxolan-3-yl)oxybenzoate (CID 154517464) is methyl 3-methyl-2-(2-oxooxolan-3-yl)oxybenzoate.
What is the SMILES notation for methyl 3-methyl-2-(2-oxooxolan-3-yl)oxybenzoate?
The canonical SMILES for methyl 3-methyl-2-(2-oxooxolan-3-yl)oxybenzoate is COC(=O)c1cccc(C)c1OC1CCOC1=O.
What is the InChIKey of methyl 3-methyl-2-(2-oxooxolan-3-yl)oxybenzoate?
The InChIKey is KDRKYYJXNWQBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-8-4-3-5-9(12(14)16-2)11(8)18-10-6-7-17-13(10)15/h3-5,10H,6-7H2,1-2H3.
What are the key properties of methyl 3-methyl-2-(2-oxooxolan-3-yl)oxybenzoate?
methyl 3-methyl-2-(2-oxooxolan-3-yl)oxybenzoate has a molecular weight of 250.25 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(2-oxooxolan-3-yl)oxybenzoate is sourced from PubChem (CID 154517464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).