5-acetylbicyclo[2.2.1]heptan-2-one;1,1-diethoxyethane;ethene

C17H30O4 — CID 70511960

IUPAC5-acetylbicyclo[2.2.1]heptan-2-one;1,1-diethoxyethane;ethene
SMILESC=C.CC(=O)C1CC2CC1CC2=O.CCOC(C)OCC
InChIInChI=1S/C9H12O2.C6H14O2.C2H4/c1-5(10)8-3-7-2-6(8)4-9(7)11;1-4-7-6(3)8-5-2;1-2/h6-8H,2-4H2,1H3;6H,4-5H2,1-3H3;1-2H2
InChIKeyKUBINIQYNDTGBW-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.40
Rot. Bonds5

About 5-acetylbicyclo[2.2.1]heptan-2-one;1,1-diethoxyethane;ethene

5-acetylbicyclo[2.2.1]heptan-2-one;1,1-diethoxyethane;ethene (PubChem CID 70511960) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 5-acetylbicyclo[2.2.1]heptan-2-one;1,1-diethoxyethane;ethene.

Molecular Properties

Compound Name5-acetylbicyclo[2.2.1]heptan-2-one;1,1-diethoxyethane;ethene
PubChem CID70511960
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name5-acetylbicyclo[2.2.1]heptan-2-one;1,1-diethoxyethane;ethene
SMILESC=C.CC(=O)C1CC2CC1CC2=O.CCOC(C)OCC
InChIInChI=1S/C9H12O2.C6H14O2.C2H4/c1-5(10)8-3-7-2-6(8)4-9(7)11;1-4-7-6(3)8-5-2;1-2/h6-8H,2-4H2,1H3;6H,4-5H2,1-3H3;1-2H2
InChIKeyKUBINIQYNDTGBW-UHFFFAOYSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetylbicyclo[2.2.1]heptan-2-one;1,1-diethoxyethane;ethene?
The IUPAC name of 5-acetylbicyclo[2.2.1]heptan-2-one;1,1-diethoxyethane;ethene (CID 70511960) is 5-acetylbicyclo[2.2.1]heptan-2-one;1,1-diethoxyethane;ethene.
What is the SMILES notation for 5-acetylbicyclo[2.2.1]heptan-2-one;1,1-diethoxyethane;ethene?
The canonical SMILES for 5-acetylbicyclo[2.2.1]heptan-2-one;1,1-diethoxyethane;ethene is C=C.CC(=O)C1CC2CC1CC2=O.CCOC(C)OCC.
What is the InChIKey of 5-acetylbicyclo[2.2.1]heptan-2-one;1,1-diethoxyethane;ethene?
The InChIKey is KUBINIQYNDTGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2.C6H14O2.C2H4/c1-5(10)8-3-7-2-6(8)4-9(7)11;1-4-7-6(3)8-5-2;1-2/h6-8H,2-4H2,1H3;6H,4-5H2,1-3H3;1-2H2.
What are the key properties of 5-acetylbicyclo[2.2.1]heptan-2-one;1,1-diethoxyethane;ethene?
5-acetylbicyclo[2.2.1]heptan-2-one;1,1-diethoxyethane;ethene has a molecular weight of 298.42 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetylbicyclo[2.2.1]heptan-2-one;1,1-diethoxyethane;ethene is sourced from PubChem (CID 70511960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).