1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-1-one

C9H12O2 — CID 14091335

IUPAC1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-1-one
SMILESCCC(=O)C1CC2C=CC1O2
InChIInChI=1S/C9H12O2/c1-2-8(10)7-5-6-3-4-9(7)11-6/h3-4,6-7,9H,2,5H2,1H3
InChIKeyIOYUUTIAZSDHEN-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.31
Rot. Bonds2

About 1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-1-one

1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-1-one (PubChem CID 14091335) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-1-one
PubChem CID14091335
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-1-one
SMILESCCC(=O)C1CC2C=CC1O2
InChIInChI=1S/C9H12O2/c1-2-8(10)7-5-6-3-4-9(7)11-6/h3-4,6-7,9H,2,5H2,1H3
InChIKeyIOYUUTIAZSDHEN-UHFFFAOYSA-N
XLogP1.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-1-one?
The IUPAC name of 1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-1-one (CID 14091335) is 1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-1-one.
What is the SMILES notation for 1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-1-one?
The canonical SMILES for 1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-1-one is CCC(=O)C1CC2C=CC1O2.
What is the InChIKey of 1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-1-one?
The InChIKey is IOYUUTIAZSDHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-2-8(10)7-5-6-3-4-9(7)11-6/h3-4,6-7,9H,2,5H2,1H3.
What are the key properties of 1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-1-one?
1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-1-one has a molecular weight of 152.19 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-1-one is sourced from PubChem (CID 14091335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).