(2-methyl-6-oxooxan-4-yl) acetate

C8H12O4 — CID 18736910

IUPAC(2-methyl-6-oxooxan-4-yl) acetate
SMILESCC(=O)OC1CC(=O)OC(C)C1
InChIInChI=1S/C8H12O4/c1-5-3-7(12-6(2)9)4-8(10)11-5/h5,7H,3-4H2,1-2H3
InChIKeyVWJQKTCNYPGLBZ-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.64
Rot. Bonds1

About (2-methyl-6-oxooxan-4-yl) acetate

(2-methyl-6-oxooxan-4-yl) acetate (PubChem CID 18736910) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (2-methyl-6-oxooxan-4-yl) acetate.

Molecular Properties

Compound Name(2-methyl-6-oxooxan-4-yl) acetate
PubChem CID18736910
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(2-methyl-6-oxooxan-4-yl) acetate
SMILESCC(=O)OC1CC(=O)OC(C)C1
InChIInChI=1S/C8H12O4/c1-5-3-7(12-6(2)9)4-8(10)11-5/h5,7H,3-4H2,1-2H3
InChIKeyVWJQKTCNYPGLBZ-UHFFFAOYSA-N
XLogP0.64
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 ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

delta-Hexalactone
CID 13204
Methyl 3-acetoxyhexanoate
CID 89463
Ethyl 3-acetoxyhexanoate
CID 89464
4-Hydroxy-6-methyloxan-2-one
CID 241025
(4R,6R)-4-Hydroxy-6-methyltetrahydro-2H-pyran-2-one
CID 5324869
(4S,6S)-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one
CID 92228277
(S)-5-Hexanolide
CID 7269384
Methyl 3-acetoxyhexanoate, (R)-
CID 12650803
Methyl 2-(4-oxooxan-2-yl)acetate
CID 155820663
6-Methyloxane-2,4-dione
CID 13087874
3-Oxocyclohexyl acetate
CID 13792428
(R)-5-Hexanolide
CID 642771

Frequently Asked Questions

What is the IUPAC name of (2-methyl-6-oxooxan-4-yl) acetate?
The IUPAC name of (2-methyl-6-oxooxan-4-yl) acetate (CID 18736910) is (2-methyl-6-oxooxan-4-yl) acetate.
What is the SMILES notation for (2-methyl-6-oxooxan-4-yl) acetate?
The canonical SMILES for (2-methyl-6-oxooxan-4-yl) acetate is CC(=O)OC1CC(=O)OC(C)C1.
What is the InChIKey of (2-methyl-6-oxooxan-4-yl) acetate?
The InChIKey is VWJQKTCNYPGLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-5-3-7(12-6(2)9)4-8(10)11-5/h5,7H,3-4H2,1-2H3.
What are the key properties of (2-methyl-6-oxooxan-4-yl) acetate?
(2-methyl-6-oxooxan-4-yl) acetate has a molecular weight of 172.18 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-6-oxooxan-4-yl) acetate is sourced from PubChem (CID 18736910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).