1-(7-methyl-4-bicyclo[5.1.0]octa-1,3,5-trienyl)prop-2-en-1-one

C12H12O — CID 90953514

IUPAC1-(7-methyl-4-bicyclo[5.1.0]octa-1,3,5-trienyl)prop-2-en-1-one
SMILESC=CC(=O)C1=CC=C2CC2(C)C=C1
InChIInChI=1S/C12H12O/c1-3-11(13)9-4-5-10-8-12(10,2)7-6-9/h3-7H,1,8H2,2H3
InChIKeyVLHYCJAUWZLRAU-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.57
Rot. Bonds2

About 1-(7-methyl-4-bicyclo[5.1.0]octa-1,3,5-trienyl)prop-2-en-1-one

1-(7-methyl-4-bicyclo[5.1.0]octa-1,3,5-trienyl)prop-2-en-1-one (PubChem CID 90953514) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is 1-(7-methyl-4-bicyclo[5.1.0]octa-1,3,5-trienyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(7-methyl-4-bicyclo[5.1.0]octa-1,3,5-trienyl)prop-2-en-1-one
PubChem CID90953514
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name1-(7-methyl-4-bicyclo[5.1.0]octa-1,3,5-trienyl)prop-2-en-1-one
SMILESC=CC(=O)C1=CC=C2CC2(C)C=C1
InChIInChI=1S/C12H12O/c1-3-11(13)9-4-5-10-8-12(10,2)7-6-9/h3-7H,1,8H2,2H3
InChIKeyVLHYCJAUWZLRAU-UHFFFAOYSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(7-methyl-4-bicyclo[5.1.0]octa-1,3,5-trienyl)prop-2-en-1-one?
The IUPAC name of 1-(7-methyl-4-bicyclo[5.1.0]octa-1,3,5-trienyl)prop-2-en-1-one (CID 90953514) is 1-(7-methyl-4-bicyclo[5.1.0]octa-1,3,5-trienyl)prop-2-en-1-one.
What is the SMILES notation for 1-(7-methyl-4-bicyclo[5.1.0]octa-1,3,5-trienyl)prop-2-en-1-one?
The canonical SMILES for 1-(7-methyl-4-bicyclo[5.1.0]octa-1,3,5-trienyl)prop-2-en-1-one is C=CC(=O)C1=CC=C2CC2(C)C=C1.
What is the InChIKey of 1-(7-methyl-4-bicyclo[5.1.0]octa-1,3,5-trienyl)prop-2-en-1-one?
The InChIKey is VLHYCJAUWZLRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O/c1-3-11(13)9-4-5-10-8-12(10,2)7-6-9/h3-7H,1,8H2,2H3.
What are the key properties of 1-(7-methyl-4-bicyclo[5.1.0]octa-1,3,5-trienyl)prop-2-en-1-one?
1-(7-methyl-4-bicyclo[5.1.0]octa-1,3,5-trienyl)prop-2-en-1-one has a molecular weight of 172.23 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methyl-4-bicyclo[5.1.0]octa-1,3,5-trienyl)prop-2-en-1-one is sourced from PubChem (CID 90953514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).