(2,5-diethyloxan-2-yl)methyl acetate

C12H22O3 — CID 3020670

IUPAC(2,5-diethyloxan-2-yl)methyl acetate
SMILESCCC1CCC(CC)(COC(C)=O)OC1
InChIInChI=1S/C12H22O3/c1-4-11-6-7-12(5-2,15-8-11)9-14-10(3)13/h11H,4-9H2,1-3H3
InChIKeyJKDKDEYZHCJMDU-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.53
Rot. Bonds4

About (2,5-diethyloxan-2-yl)methyl acetate

(2,5-diethyloxan-2-yl)methyl acetate (PubChem CID 3020670) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (2,5-diethyloxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(2,5-diethyloxan-2-yl)methyl acetate
PubChem CID3020670
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(2,5-diethyloxan-2-yl)methyl acetate
SMILESCCC1CCC(CC)(COC(C)=O)OC1
InChIInChI=1S/C12H22O3/c1-4-11-6-7-12(5-2,15-8-11)9-14-10(3)13/h11H,4-9H2,1-3H3
InChIKeyJKDKDEYZHCJMDU-UHFFFAOYSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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 (2,5-diethyloxan-2-yl)methyl acetate?
The IUPAC name of (2,5-diethyloxan-2-yl)methyl acetate (CID 3020670) is (2,5-diethyloxan-2-yl)methyl acetate.
What is the SMILES notation for (2,5-diethyloxan-2-yl)methyl acetate?
The canonical SMILES for (2,5-diethyloxan-2-yl)methyl acetate is CCC1CCC(CC)(COC(C)=O)OC1.
What is the InChIKey of (2,5-diethyloxan-2-yl)methyl acetate?
The InChIKey is JKDKDEYZHCJMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-11-6-7-12(5-2,15-8-11)9-14-10(3)13/h11H,4-9H2,1-3H3.
What are the key properties of (2,5-diethyloxan-2-yl)methyl acetate?
(2,5-diethyloxan-2-yl)methyl acetate has a molecular weight of 214.30 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-diethyloxan-2-yl)methyl acetate is sourced from PubChem (CID 3020670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).