7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-ene

C9H14O2 — CID 536095

IUPAC7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-ene
SMILESCCC1OC2(C)C=CCC1O2
InChIInChI=1S/C9H14O2/c1-3-7-8-5-4-6-9(2,10-7)11-8/h4,6-8H,3,5H2,1-2H3
InChIKeyOTGRTVQRUOULGI-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.86
Rot. Bonds1

About 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-ene

7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-ene (PubChem CID 536095) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-ene.

Molecular Properties

Compound Name7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-ene
PubChem CID536095
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-ene
SMILESCCC1OC2(C)C=CCC1O2
InChIInChI=1S/C9H14O2/c1-3-7-8-5-4-6-9(2,10-7)11-8/h4,6-8H,3,5H2,1-2H3
InChIKeyOTGRTVQRUOULGI-UHFFFAOYSA-N
XLogP1.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,4-Dioxaspiro(4.6)undec-6-ene
CID 279481
1,4-Dioxaspiro(4.5)dec-7-ene
CID 138920
1,4-Dioxaspiro[4.6]undeca-6,10-diene
CID 343120
2,3-Dehydrobrevicomin
CID 125991
(3aS,5R,7aR)-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 15965778
6,8-Dioxabicyclo[3.2.1]oct-3-ene
CID 557134
1,4-Dioxaspiro[4.5]dec-6-ene
CID 559316
(3As,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
CID 10986433
(1R,5S,7R)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-ene
CID 10986460
(3Ar,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
CID 10909948
(2R,3R)-2,3-dimethyl-1,4-dioxaspiro[4.5]dec-6-ene
CID 13297721
(3aR,7aS)-2,2,4-trimethyl-3a,7a-dihydro-1,3-benzodioxole
CID 11052017

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-ene?
The IUPAC name of 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-ene (CID 536095) is 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-ene.
What is the SMILES notation for 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-ene?
The canonical SMILES for 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-ene is CCC1OC2(C)C=CCC1O2.
What is the InChIKey of 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-ene?
The InChIKey is OTGRTVQRUOULGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-7-8-5-4-6-9(2,10-7)11-8/h4,6-8H,3,5H2,1-2H3.
What are the key properties of 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-ene?
7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-ene has a molecular weight of 154.21 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-ene is sourced from PubChem (CID 536095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).