5-ethyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one

C8H10O3 — CID 85299243

IUPAC5-ethyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
SMILESCCC12C=CC(=O)C(CO1)O2
InChIInChI=1S/C8H10O3/c1-2-8-4-3-6(9)7(11-8)5-10-8/h3-4,7H,2,5H2,1H3
InChIKeyMPNHXTPVYGIUPP-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.65
Rot. Bonds1

About 5-ethyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one

5-ethyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one (PubChem CID 85299243) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 5-ethyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name5-ethyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
PubChem CID85299243
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name5-ethyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
SMILESCCC12C=CC(=O)C(CO1)O2
InChIInChI=1S/C8H10O3/c1-2-8-4-3-6(9)7(11-8)5-10-8/h3-4,7H,2,5H2,1H3
InChIKeyMPNHXTPVYGIUPP-UHFFFAOYSA-N
XLogP0.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-ethyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one with MolForge

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Related Compounds

6,8-Dioxabicyclo3.2.1oct-3-en-2-one, (1R,5R)-
CID 5460915
(3aR,6aR)-2,2-dimethyl-2H,3aH,4H,6aH-cyclopenta(d)(1,3)dioxol-4-one
CID 10997245
(3aS,6aS)-3a,6a-dihydro-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-one
CID 10154155
[(2S,6R)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl acetate
CID 53305412
2,2-dimethyl-3aH-cyclopenta[d][1,3]dioxol-4(6aH)-one
CID 13700992
7,7-Dimethyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
CID 44324183
Isolevoglucosenone
CID 3563503
(1R,5R)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
CID 11126469
(1S,5S,7R)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
CID 11126662
ethyl (Z)-3-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11299489
6,8-Dioxabicyclo[3.2.1]oct-3-en-2-one, (1S,5S)-
CID 11378492
7-Ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
CID 85408430

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of 5-ethyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one (CID 85299243) is 5-ethyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for 5-ethyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for 5-ethyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one is CCC12C=CC(=O)C(CO1)O2.
What is the InChIKey of 5-ethyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is MPNHXTPVYGIUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-2-8-4-3-6(9)7(11-8)5-10-8/h3-4,7H,2,5H2,1H3.
What are the key properties of 5-ethyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
5-ethyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 154.16 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 85299243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).