oxan-2-yl 3-methylbenzoate

C13H16O3 — CID 139991124

IUPACoxan-2-yl 3-methylbenzoate
SMILESCc1cccc(C(=O)OC2CCCCO2)c1
InChIInChI=1S/C13H16O3/c1-10-5-4-6-11(9-10)13(14)16-12-7-2-3-8-15-12/h4-6,9,12H,2-3,7-8H2,1H3
InChIKeyPWWFIDGOBWGZMX-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.68
Rot. Bonds2

About oxan-2-yl 3-methylbenzoate

oxan-2-yl 3-methylbenzoate (PubChem CID 139991124) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is oxan-2-yl 3-methylbenzoate.

Molecular Properties

Compound Nameoxan-2-yl 3-methylbenzoate
PubChem CID139991124
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nameoxan-2-yl 3-methylbenzoate
SMILESCc1cccc(C(=O)OC2CCCCO2)c1
InChIInChI=1S/C13H16O3/c1-10-5-4-6-11(9-10)13(14)16-12-7-2-3-8-15-12/h4-6,9,12H,2-3,7-8H2,1H3
InChIKeyPWWFIDGOBWGZMX-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tris(oxan-2-yl) benzene-1,3,5-tricarboxylate
CID 139603181
cyclobutyl 3-methylbenzoate
CID 530470
(3-methylphenyl)-(oxan-2-yl)methanone
CID 114962654
bis(oxolan-2-yl) 9-oxofluorene-2,7-dicarboxylate
CID 144860107
(1-methylpiperidin-4-yl) 3-methylbenzoate chloride
CID 53347537
(1-methylpiperidin-1-ium-4-yl) 3-methylbenzoate chloride
CID 43834607
oxan-2-yl 2-[4-(hydroxymethyl)phenyl]benzoate
CID 21464246
3-methylbenzoic acid
CID 7418
3-methyl-N-[(1R,2R)-2-[(3-methylbenzoyl)amino]cyclohexyl]benzamide
CID 1011123
[2-methyl-2-(2-methylpropyl)cyclopentyl] 3-methylbenzoate
CID 91524771
N-cyclooctyl-3-methylbenzamide
CID 966011
3-[(3-methylphenyl)methoxy]-N-(oxan-2-yloxy)benzamide
CID 60612242

Frequently Asked Questions

What is the IUPAC name of oxan-2-yl 3-methylbenzoate?
The IUPAC name of oxan-2-yl 3-methylbenzoate (CID 139991124) is oxan-2-yl 3-methylbenzoate.
What is the SMILES notation for oxan-2-yl 3-methylbenzoate?
The canonical SMILES for oxan-2-yl 3-methylbenzoate is Cc1cccc(C(=O)OC2CCCCO2)c1.
What is the InChIKey of oxan-2-yl 3-methylbenzoate?
The InChIKey is PWWFIDGOBWGZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-10-5-4-6-11(9-10)13(14)16-12-7-2-3-8-15-12/h4-6,9,12H,2-3,7-8H2,1H3.
What are the key properties of oxan-2-yl 3-methylbenzoate?
oxan-2-yl 3-methylbenzoate has a molecular weight of 220.27 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl 3-methylbenzoate is sourced from PubChem (CID 139991124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).