bicyclo[2.2.1]hept-2-en-7-one;1,1-diethoxyethane;ethene

C15H26O3 — CID 66907574

IUPACbicyclo[2.2.1]hept-2-en-7-one;1,1-diethoxyethane;ethene
SMILESC=C.CCOC(C)OCC.O=C1C2C=CC1CC2
InChIInChI=1S/C7H8O.C6H14O2.C2H4/c8-7-5-1-2-6(7)4-3-5;1-4-7-6(3)8-5-2;1-2/h1-2,5-6H,3-4H2;6H,4-5H2,1-3H3;1-2H2
InChIKeyILFYIAQMRYTULI-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.36
Rot. Bonds4

About bicyclo[2.2.1]hept-2-en-7-one;1,1-diethoxyethane;ethene

bicyclo[2.2.1]hept-2-en-7-one;1,1-diethoxyethane;ethene (PubChem CID 66907574) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-2-en-7-one;1,1-diethoxyethane;ethene.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-2-en-7-one;1,1-diethoxyethane;ethene
PubChem CID66907574
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Namebicyclo[2.2.1]hept-2-en-7-one;1,1-diethoxyethane;ethene
SMILESC=C.CCOC(C)OCC.O=C1C2C=CC1CC2
InChIInChI=1S/C7H8O.C6H14O2.C2H4/c8-7-5-1-2-6(7)4-3-5;1-4-7-6(3)8-5-2;1-2/h1-2,5-6H,3-4H2;6H,4-5H2,1-3H3;1-2H2
InChIKeyILFYIAQMRYTULI-UHFFFAOYSA-N
XLogP3.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 bicyclo[2.2.1]hept-2-en-7-one;1,1-diethoxyethane;ethene?
The IUPAC name of bicyclo[2.2.1]hept-2-en-7-one;1,1-diethoxyethane;ethene (CID 66907574) is bicyclo[2.2.1]hept-2-en-7-one;1,1-diethoxyethane;ethene.
What is the SMILES notation for bicyclo[2.2.1]hept-2-en-7-one;1,1-diethoxyethane;ethene?
The canonical SMILES for bicyclo[2.2.1]hept-2-en-7-one;1,1-diethoxyethane;ethene is C=C.CCOC(C)OCC.O=C1C2C=CC1CC2.
What is the InChIKey of bicyclo[2.2.1]hept-2-en-7-one;1,1-diethoxyethane;ethene?
The InChIKey is ILFYIAQMRYTULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O.C6H14O2.C2H4/c8-7-5-1-2-6(7)4-3-5;1-4-7-6(3)8-5-2;1-2/h1-2,5-6H,3-4H2;6H,4-5H2,1-3H3;1-2H2.
What are the key properties of bicyclo[2.2.1]hept-2-en-7-one;1,1-diethoxyethane;ethene?
bicyclo[2.2.1]hept-2-en-7-one;1,1-diethoxyethane;ethene has a molecular weight of 254.37 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-2-en-7-one;1,1-diethoxyethane;ethene is sourced from PubChem (CID 66907574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).