ethane;(3-methyloxetan-3-yl)methyl 2-methylbenzoate

C15H22O3 — CID 142830162

IUPACethane;(3-methyloxetan-3-yl)methyl 2-methylbenzoate
SMILESCC.Cc1ccccc1C(=O)OCC1(C)COC1
InChIInChI=1S/C13H16O3.C2H6/c1-10-5-3-4-6-11(10)12(14)16-9-13(2)7-15-8-13;1-2/h3-6H,7-9H2,1-2H3;1-2H3
InChIKeySOIWZMHCYKFXSI-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.21
Rot. Bonds3

About ethane;(3-methyloxetan-3-yl)methyl 2-methylbenzoate

ethane;(3-methyloxetan-3-yl)methyl 2-methylbenzoate (PubChem CID 142830162) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethane;(3-methyloxetan-3-yl)methyl 2-methylbenzoate.

Molecular Properties

Compound Nameethane;(3-methyloxetan-3-yl)methyl 2-methylbenzoate
PubChem CID142830162
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nameethane;(3-methyloxetan-3-yl)methyl 2-methylbenzoate
SMILESCC.Cc1ccccc1C(=O)OCC1(C)COC1
InChIInChI=1S/C13H16O3.C2H6/c1-10-5-3-4-6-11(10)12(14)16-9-13(2)7-15-8-13;1-2/h3-6H,7-9H2,1-2H3;1-2H3
InChIKeySOIWZMHCYKFXSI-UHFFFAOYSA-N
XLogP3.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;(3-methyloxetan-3-yl)methyl 2-methylbenzoate?
The IUPAC name of ethane;(3-methyloxetan-3-yl)methyl 2-methylbenzoate (CID 142830162) is ethane;(3-methyloxetan-3-yl)methyl 2-methylbenzoate.
What is the SMILES notation for ethane;(3-methyloxetan-3-yl)methyl 2-methylbenzoate?
The canonical SMILES for ethane;(3-methyloxetan-3-yl)methyl 2-methylbenzoate is CC.Cc1ccccc1C(=O)OCC1(C)COC1.
What is the InChIKey of ethane;(3-methyloxetan-3-yl)methyl 2-methylbenzoate?
The InChIKey is SOIWZMHCYKFXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3.C2H6/c1-10-5-3-4-6-11(10)12(14)16-9-13(2)7-15-8-13;1-2/h3-6H,7-9H2,1-2H3;1-2H3.
What are the key properties of ethane;(3-methyloxetan-3-yl)methyl 2-methylbenzoate?
ethane;(3-methyloxetan-3-yl)methyl 2-methylbenzoate has a molecular weight of 250.34 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3-methyloxetan-3-yl)methyl 2-methylbenzoate is sourced from PubChem (CID 142830162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).