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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Related Compounds

(1Z)-2-[(3-methyloxetan-3-yl)methoxycarbonyl]-N-(trifluoromethylsulfonyl)benzenecarboximidate
CID 164777491
butyl 2-methylbenzoate;2,2-dimethyloxirane
CID 174759661
(3-methyloxetan-3-yl)methyl 1H-pyrrole-2-carboxylate
CID 165176051
(3-methyloxetan-3-yl)methyl 2,3,4-trimethoxybenzoate
CID 52875979
oxiran-2-ylmethyl 2-methylbenzoate
CID 18622411
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
ethane;methane;methyl 2-methylbenzoate
CID 168902289
bis[(3-ethyloxetan-3-yl)methyl] benzene-1,3-dicarboxylate;bis[(3-ethyloxetan-3-yl)methyl] benzene-1,4-dicarboxylate;bis[(3-ethyloxetan-3-yl)methyl] naphthalene-2,3-dicarboxylate;bis[(3-ethyloxetan-3-yl)methyl] naphthalene-2,6-dicarboxylate;bis[(3-methyloxetan-3-yl)methyl] benzene-1,3-dicarboxylate;bis[(3-methyloxetan-3-yl)methyl] benzene-1,4-dicarboxylate;(3-ethyloxetan-3-yl)methyl naphthalene-1-carboxylate
CID 161009841
propyl 2-methylbenzoate
CID 23432654
[4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate
CID 18407926
(3-methyloxetan-3-yl)methyl 5-chloro-2-(ethylamino)benzoate
CID 99795603
bromo 2-methylbenzoate
CID 67185739

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).