[4-methyl-2-(2-methylpropyl)oxan-4-yl] acetate

C12H22O3 — CID 14817293

IUPAC[4-methyl-2-(2-methylpropyl)oxan-4-yl] acetate
SMILESCC(=O)OC1(C)CCOC(CC(C)C)C1
InChIInChI=1S/C12H22O3/c1-9(2)7-11-8-12(4,5-6-14-11)15-10(3)13/h9,11H,5-8H2,1-4H3
InChIKeyGBBKVBKUYQKEFL-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.53
Rot. Bonds3

About [4-methyl-2-(2-methylpropyl)oxan-4-yl] acetate

[4-methyl-2-(2-methylpropyl)oxan-4-yl] acetate (PubChem CID 14817293) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is [4-methyl-2-(2-methylpropyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[4-methyl-2-(2-methylpropyl)oxan-4-yl] acetate
PubChem CID14817293
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name[4-methyl-2-(2-methylpropyl)oxan-4-yl] acetate
SMILESCC(=O)OC1(C)CCOC(CC(C)C)C1
InChIInChI=1S/C12H22O3/c1-9(2)7-11-8-12(4,5-6-14-11)15-10(3)13/h9,11H,5-8H2,1-4H3
InChIKeyGBBKVBKUYQKEFL-UHFFFAOYSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-(2-methylpropyl)oxan-4-yl] acetate?
The IUPAC name of [4-methyl-2-(2-methylpropyl)oxan-4-yl] acetate (CID 14817293) is [4-methyl-2-(2-methylpropyl)oxan-4-yl] acetate.
What is the SMILES notation for [4-methyl-2-(2-methylpropyl)oxan-4-yl] acetate?
The canonical SMILES for [4-methyl-2-(2-methylpropyl)oxan-4-yl] acetate is CC(=O)OC1(C)CCOC(CC(C)C)C1.
What is the InChIKey of [4-methyl-2-(2-methylpropyl)oxan-4-yl] acetate?
The InChIKey is GBBKVBKUYQKEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-9(2)7-11-8-12(4,5-6-14-11)15-10(3)13/h9,11H,5-8H2,1-4H3.
What are the key properties of [4-methyl-2-(2-methylpropyl)oxan-4-yl] acetate?
[4-methyl-2-(2-methylpropyl)oxan-4-yl] acetate has a molecular weight of 214.30 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-(2-methylpropyl)oxan-4-yl] acetate is sourced from PubChem (CID 14817293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).