1-(7-butan-2-ylidene-2-bicyclo[2.2.1]heptanyl)ethanone

C13H20O — CID 24942379

IUPAC1-(7-butan-2-ylidene-2-bicyclo[2.2.1]heptanyl)ethanone
SMILESCCC(C)=C1C2CCC1C(C(C)=O)C2
InChIInChI=1S/C13H20O/c1-4-8(2)13-10-5-6-11(13)12(7-10)9(3)14/h10-12H,4-7H2,1-3H3
InChIKeySGFUCZSVGFAEFY-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.35
Rot. Bonds2

About 1-(7-butan-2-ylidene-2-bicyclo[2.2.1]heptanyl)ethanone

1-(7-butan-2-ylidene-2-bicyclo[2.2.1]heptanyl)ethanone (PubChem CID 24942379) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 1-(7-butan-2-ylidene-2-bicyclo[2.2.1]heptanyl)ethanone.

Molecular Properties

Compound Name1-(7-butan-2-ylidene-2-bicyclo[2.2.1]heptanyl)ethanone
PubChem CID24942379
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name1-(7-butan-2-ylidene-2-bicyclo[2.2.1]heptanyl)ethanone
SMILESCCC(C)=C1C2CCC1C(C(C)=O)C2
InChIInChI=1S/C13H20O/c1-4-8(2)13-10-5-6-11(13)12(7-10)9(3)14/h10-12H,4-7H2,1-3H3
InChIKeySGFUCZSVGFAEFY-UHFFFAOYSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-butan-2-ylidene-2-bicyclo[2.2.1]heptanyl)ethanone?
The IUPAC name of 1-(7-butan-2-ylidene-2-bicyclo[2.2.1]heptanyl)ethanone (CID 24942379) is 1-(7-butan-2-ylidene-2-bicyclo[2.2.1]heptanyl)ethanone.
What is the SMILES notation for 1-(7-butan-2-ylidene-2-bicyclo[2.2.1]heptanyl)ethanone?
The canonical SMILES for 1-(7-butan-2-ylidene-2-bicyclo[2.2.1]heptanyl)ethanone is CCC(C)=C1C2CCC1C(C(C)=O)C2.
What is the InChIKey of 1-(7-butan-2-ylidene-2-bicyclo[2.2.1]heptanyl)ethanone?
The InChIKey is SGFUCZSVGFAEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-4-8(2)13-10-5-6-11(13)12(7-10)9(3)14/h10-12H,4-7H2,1-3H3.
What are the key properties of 1-(7-butan-2-ylidene-2-bicyclo[2.2.1]heptanyl)ethanone?
1-(7-butan-2-ylidene-2-bicyclo[2.2.1]heptanyl)ethanone has a molecular weight of 192.30 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-butan-2-ylidene-2-bicyclo[2.2.1]heptanyl)ethanone is sourced from PubChem (CID 24942379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).