oxolan-3-yl 3,4-dimethylbenzoate

C13H16O3 — CID 130399833

IUPACoxolan-3-yl 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OC2CCOC2)cc1C
InChIInChI=1S/C13H16O3/c1-9-3-4-11(7-10(9)2)13(14)16-12-5-6-15-8-12/h3-4,7,12H,5-6,8H2,1-2H3
InChIKeyRWQRTMMSCCSRNE-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.25
Rot. Bonds2

About oxolan-3-yl 3,4-dimethylbenzoate

oxolan-3-yl 3,4-dimethylbenzoate (PubChem CID 130399833) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is oxolan-3-yl 3,4-dimethylbenzoate.

Molecular Properties

Compound Nameoxolan-3-yl 3,4-dimethylbenzoate
PubChem CID130399833
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nameoxolan-3-yl 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OC2CCOC2)cc1C
InChIInChI=1S/C13H16O3/c1-9-3-4-11(7-10(9)2)13(14)16-12-5-6-15-8-12/h3-4,7,12H,5-6,8H2,1-2H3
InChIKeyRWQRTMMSCCSRNE-UHFFFAOYSA-N
XLogP2.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

oxolan-3-yl 3-methyl-4-propan-2-ylbenzoate
CID 130428223
oxolan-3-yl 4-aminobenzoate
CID 63558656
[(3S)-oxolan-3-yl] 4-chlorobenzoate
CID 95615076
oxolan-3-yl 4-fluorobenzoate
CID 63663417
oxolan-3-yl 4-chloro-3-chlorosulfonylbenzoate
CID 65374535
oxolan-3-yl 4-(2-hydroxyethylamino)benzoate
CID 55212550
oxolan-3-yl 6-aminopyridine-3-carboxylate
CID 63557463
oxolan-3-yl 3-chlorosulfonyl-4-(methoxymethyl)benzoate
CID 65375309
oxan-4-yl 4-chloro-3-methoxybenzoate
CID 75496715
[(3S)-oxolan-3-yl] 4-(1,2,4-triazol-4-yl)benzoate
CID 86819658
[(3S)-oxolan-3-yl] 1H-pyrazole-4-carboxylate
CID 130684136
cyclopentyl 3,4-dimethylbenzenecarboperoxoate
CID 173266122

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl 3,4-dimethylbenzoate?
The IUPAC name of oxolan-3-yl 3,4-dimethylbenzoate (CID 130399833) is oxolan-3-yl 3,4-dimethylbenzoate.
What is the SMILES notation for oxolan-3-yl 3,4-dimethylbenzoate?
The canonical SMILES for oxolan-3-yl 3,4-dimethylbenzoate is Cc1ccc(C(=O)OC2CCOC2)cc1C.
What is the InChIKey of oxolan-3-yl 3,4-dimethylbenzoate?
The InChIKey is RWQRTMMSCCSRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-9-3-4-11(7-10(9)2)13(14)16-12-5-6-15-8-12/h3-4,7,12H,5-6,8H2,1-2H3.
What are the key properties of oxolan-3-yl 3,4-dimethylbenzoate?
oxolan-3-yl 3,4-dimethylbenzoate has a molecular weight of 220.27 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl 3,4-dimethylbenzoate is sourced from PubChem (CID 130399833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).