(6-oxooxan-2-yl)methyl acetate

C8H12O4 — CID 14354535

IUPAC(6-oxooxan-2-yl)methyl acetate
SMILESCC(=O)OCC1CCCC(=O)O1
InChIInChI=1S/C8H12O4/c1-6(9)11-5-7-3-2-4-8(10)12-7/h7H,2-5H2,1H3
InChIKeyOWSFBJLBHHEWJJ-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.65
Rot. Bonds2

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

(6-oxooxan-2-yl)methyl acetate (PubChem CID 14354535) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (6-oxooxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(6-oxooxan-2-yl)methyl acetate
PubChem CID14354535
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(6-oxooxan-2-yl)methyl acetate
SMILESCC(=O)OCC1CCCC(=O)O1
InChIInChI=1S/C8H12O4/c1-6(9)11-5-7-3-2-4-8(10)12-7/h7H,2-5H2,1H3
InChIKeyOWSFBJLBHHEWJJ-UHFFFAOYSA-N
XLogP0.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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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Related Compounds

delta-Hexalactone
CID 13204
Propylene glycol dihexanoate
CID 349945
6-Acetoxy-5-hexadecanolide
CID 205992
(S)-5-Hexanolide
CID 7269384
2-Methyl-1,4-dioxecane-5,10-dione
CID 11971122
1-(6-Oxotetrahydro-2H-pyran-2-yl)undecyl acetate
CID 13129261
(R)-5-Hexanolide
CID 642771
(2s)-1-(Pentanoyloxy)propan-2-Yl Hexanoate
CID 137348162
ethyl tetrahydro-2H-pyran-2-carboxylate
CID 11998472
(5s,6s)-6-Acetoxy-5-hexadecan-olide
CID 13129262
(5r,6r)-6-Acetoxy-5-hexadecanolide
CID 13129263
3-Fluoro-6-methyloxan-2-one
CID 66729932

Frequently Asked Questions

What is the IUPAC name of (6-oxooxan-2-yl)methyl acetate?
The IUPAC name of (6-oxooxan-2-yl)methyl acetate (CID 14354535) is (6-oxooxan-2-yl)methyl acetate.
What is the SMILES notation for (6-oxooxan-2-yl)methyl acetate?
The canonical SMILES for (6-oxooxan-2-yl)methyl acetate is CC(=O)OCC1CCCC(=O)O1.
What is the InChIKey of (6-oxooxan-2-yl)methyl acetate?
The InChIKey is OWSFBJLBHHEWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-6(9)11-5-7-3-2-4-8(10)12-7/h7H,2-5H2,1H3.
What are the key properties of (6-oxooxan-2-yl)methyl acetate?
(6-oxooxan-2-yl)methyl acetate has a molecular weight of 172.18 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxooxan-2-yl)methyl acetate is sourced from PubChem (CID 14354535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).