(4-methyl-2-oxooxan-4-yl) acetate

C8H12O4 — CID 557666

IUPAC(4-methyl-2-oxooxan-4-yl) acetate
SMILESCC(=O)OC1(C)CCOC(=O)C1
InChIInChI=1S/C8H12O4/c1-6(9)12-8(2)3-4-11-7(10)5-8/h3-5H2,1-2H3
InChIKeyUISGYVLMJZLIIC-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.65
Rot. Bonds1

About (4-methyl-2-oxooxan-4-yl) acetate

(4-methyl-2-oxooxan-4-yl) acetate (PubChem CID 557666) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (4-methyl-2-oxooxan-4-yl) acetate.

Molecular Properties

Compound Name(4-methyl-2-oxooxan-4-yl) acetate
PubChem CID557666
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(4-methyl-2-oxooxan-4-yl) acetate
SMILESCC(=O)OC1(C)CCOC(=O)C1
InChIInChI=1S/C8H12O4/c1-6(9)12-8(2)3-4-11-7(10)5-8/h3-5H2,1-2H3
InChIKeyUISGYVLMJZLIIC-UHFFFAOYSA-N
XLogP0.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxooxan-4-yl) acetate?
The IUPAC name of (4-methyl-2-oxooxan-4-yl) acetate (CID 557666) is (4-methyl-2-oxooxan-4-yl) acetate.
What is the SMILES notation for (4-methyl-2-oxooxan-4-yl) acetate?
The canonical SMILES for (4-methyl-2-oxooxan-4-yl) acetate is CC(=O)OC1(C)CCOC(=O)C1.
What is the InChIKey of (4-methyl-2-oxooxan-4-yl) acetate?
The InChIKey is UISGYVLMJZLIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-6(9)12-8(2)3-4-11-7(10)5-8/h3-5H2,1-2H3.
What are the key properties of (4-methyl-2-oxooxan-4-yl) acetate?
(4-methyl-2-oxooxan-4-yl) acetate has a molecular weight of 172.18 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxooxan-4-yl) acetate is sourced from PubChem (CID 557666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).