1-(4-methylphenyl)prop-2-en-1-one;7-oxabicyclo[4.2.0]octa-1,3,5-triene

C17H16O2 — CID 174386394

IUPAC1-(4-methylphenyl)prop-2-en-1-one;7-oxabicyclo[4.2.0]octa-1,3,5-triene
SMILESC=CC(=O)c1ccc(C)cc1.c1ccc2c(c1)CO2
InChIInChI=1S/C10H10O.C7H6O/c1-3-10(11)9-6-4-8(2)5-7-9;1-2-4-7-6(3-1)5-8-7/h3-7H,1H2,2H3;1-4H,5H2
InChIKeyUTZHPJNZKBJIHY-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.94
Rot. Bonds2

About 1-(4-methylphenyl)prop-2-en-1-one;7-oxabicyclo[4.2.0]octa-1,3,5-triene

1-(4-methylphenyl)prop-2-en-1-one;7-oxabicyclo[4.2.0]octa-1,3,5-triene (PubChem CID 174386394) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-(4-methylphenyl)prop-2-en-1-one;7-oxabicyclo[4.2.0]octa-1,3,5-triene.

Molecular Properties

Compound Name1-(4-methylphenyl)prop-2-en-1-one;7-oxabicyclo[4.2.0]octa-1,3,5-triene
PubChem CID174386394
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name1-(4-methylphenyl)prop-2-en-1-one;7-oxabicyclo[4.2.0]octa-1,3,5-triene
SMILESC=CC(=O)c1ccc(C)cc1.c1ccc2c(c1)CO2
InChIInChI=1S/C10H10O.C7H6O/c1-3-10(11)9-6-4-8(2)5-7-9;1-2-4-7-6(3-1)5-8-7/h3-7H,1H2,2H3;1-4H,5H2
InChIKeyUTZHPJNZKBJIHY-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)prop-2-en-1-one;7-oxabicyclo[4.2.0]octa-1,3,5-triene?
The IUPAC name of 1-(4-methylphenyl)prop-2-en-1-one;7-oxabicyclo[4.2.0]octa-1,3,5-triene (CID 174386394) is 1-(4-methylphenyl)prop-2-en-1-one;7-oxabicyclo[4.2.0]octa-1,3,5-triene.
What is the SMILES notation for 1-(4-methylphenyl)prop-2-en-1-one;7-oxabicyclo[4.2.0]octa-1,3,5-triene?
The canonical SMILES for 1-(4-methylphenyl)prop-2-en-1-one;7-oxabicyclo[4.2.0]octa-1,3,5-triene is C=CC(=O)c1ccc(C)cc1.c1ccc2c(c1)CO2.
What is the InChIKey of 1-(4-methylphenyl)prop-2-en-1-one;7-oxabicyclo[4.2.0]octa-1,3,5-triene?
The InChIKey is UTZHPJNZKBJIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O.C7H6O/c1-3-10(11)9-6-4-8(2)5-7-9;1-2-4-7-6(3-1)5-8-7/h3-7H,1H2,2H3;1-4H,5H2.
What are the key properties of 1-(4-methylphenyl)prop-2-en-1-one;7-oxabicyclo[4.2.0]octa-1,3,5-triene?
1-(4-methylphenyl)prop-2-en-1-one;7-oxabicyclo[4.2.0]octa-1,3,5-triene has a molecular weight of 252.31 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)prop-2-en-1-one;7-oxabicyclo[4.2.0]octa-1,3,5-triene is sourced from PubChem (CID 174386394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).