oxan-2-ylmethyl 2-methylbutanoate

C11H20O3 — CID 78836820

IUPACoxan-2-ylmethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCC1CCCCO1
InChIInChI=1S/C11H20O3/c1-3-9(2)11(12)14-8-10-6-4-5-7-13-10/h9-10H,3-8H2,1-2H3
InChIKeyJVOQCKGHUVLAGG-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.14
Rot. Bonds4

About oxan-2-ylmethyl 2-methylbutanoate

oxan-2-ylmethyl 2-methylbutanoate (PubChem CID 78836820) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is oxan-2-ylmethyl 2-methylbutanoate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 2-methylbutanoate
PubChem CID78836820
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Nameoxan-2-ylmethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCC1CCCCO1
InChIInChI=1S/C11H20O3/c1-3-9(2)11(12)14-8-10-6-4-5-7-13-10/h9-10H,3-8H2,1-2H3
InChIKeyJVOQCKGHUVLAGG-UHFFFAOYSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

oxan-2-ylmethyl 2-amino-2-cyclohexylacetate
CID 61277423
oxolan-2-ylmethyl 2-aminopropanoate
CID 61279087
oxolan-2-ylmethyl 2-aminopropanoate;hydrochloride
CID 139215530
2,3-dihydroxypropyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2-methylbutanoate
CID 159604841
oxan-2-ylmethyl 2-amino-3-hydroxypropanoate
CID 61279858
oxan-2-ylmethyl (2R)-2-acetamido-3-sulfanylpropanoate
CID 107775737
oxan-2-ylmethyl N-[1-(dimethyl-λ3-iodanyl)-1-oxobutan-2-yl]carbamate
CID 163630487
[(2S)-oxolan-2-yl]methyl 2-ethylsulfonyloxypropanoate
CID 88611358
[(2R)-oxolan-2-yl]methyl propanoate
CID 36691172
2-(oxan-2-ylmethoxy)butanehydrazide
CID 63576275
oxolan-2-ylmethyl (2S)-2-amino-3,3-dimethylbutanoate
CID 61279683
oxan-2-ylmethyl 4-amino-3-methoxybutanoate
CID 103158081

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 2-methylbutanoate?
The IUPAC name of oxan-2-ylmethyl 2-methylbutanoate (CID 78836820) is oxan-2-ylmethyl 2-methylbutanoate.
What is the SMILES notation for oxan-2-ylmethyl 2-methylbutanoate?
The canonical SMILES for oxan-2-ylmethyl 2-methylbutanoate is CCC(C)C(=O)OCC1CCCCO1.
What is the InChIKey of oxan-2-ylmethyl 2-methylbutanoate?
The InChIKey is JVOQCKGHUVLAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-3-9(2)11(12)14-8-10-6-4-5-7-13-10/h9-10H,3-8H2,1-2H3.
What are the key properties of oxan-2-ylmethyl 2-methylbutanoate?
oxan-2-ylmethyl 2-methylbutanoate has a molecular weight of 200.28 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 2-methylbutanoate is sourced from PubChem (CID 78836820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).