8-hydroxy-8-prop-1-ynylbicyclo[4.2.0]octa-1,3,5-trien-7-one

C11H8O2 — CID 14813467

IUPAC8-hydroxy-8-prop-1-ynylbicyclo[4.2.0]octa-1,3,5-trien-7-one
SMILESCC#CC1(O)C(=O)c2ccccc21
InChIInChI=1S/C11H8O2/c1-2-7-11(13)9-6-4-3-5-8(9)10(11)12/h3-6,13H,1H3
InChIKeyXYKCOUNKVNHCGN-UHFFFAOYSA-N
MW172.18 g/mol
LogP1.09
Rot. Bonds

About 8-hydroxy-8-prop-1-ynylbicyclo[4.2.0]octa-1,3,5-trien-7-one

8-hydroxy-8-prop-1-ynylbicyclo[4.2.0]octa-1,3,5-trien-7-one (PubChem CID 14813467) has the molecular formula C11H8O2 and a molecular weight of 172.18 g/mol. Its IUPAC name is 8-hydroxy-8-prop-1-ynylbicyclo[4.2.0]octa-1,3,5-trien-7-one.

Molecular Properties

Compound Name8-hydroxy-8-prop-1-ynylbicyclo[4.2.0]octa-1,3,5-trien-7-one
PubChem CID14813467
Molecular FormulaC11H8O2
Molecular Weight172.18 g/mol
Exact Mass172.05
IUPAC Name8-hydroxy-8-prop-1-ynylbicyclo[4.2.0]octa-1,3,5-trien-7-one
SMILESCC#CC1(O)C(=O)c2ccccc21
InChIInChI=1S/C11H8O2/c1-2-7-11(13)9-6-4-3-5-8(9)10(11)12/h3-6,13H,1H3
InChIKeyXYKCOUNKVNHCGN-UHFFFAOYSA-N
XLogP1.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-8-prop-1-ynylbicyclo[4.2.0]octa-1,3,5-trien-7-one?
The IUPAC name of 8-hydroxy-8-prop-1-ynylbicyclo[4.2.0]octa-1,3,5-trien-7-one (CID 14813467) is 8-hydroxy-8-prop-1-ynylbicyclo[4.2.0]octa-1,3,5-trien-7-one.
What is the SMILES notation for 8-hydroxy-8-prop-1-ynylbicyclo[4.2.0]octa-1,3,5-trien-7-one?
The canonical SMILES for 8-hydroxy-8-prop-1-ynylbicyclo[4.2.0]octa-1,3,5-trien-7-one is CC#CC1(O)C(=O)c2ccccc21.
What is the InChIKey of 8-hydroxy-8-prop-1-ynylbicyclo[4.2.0]octa-1,3,5-trien-7-one?
The InChIKey is XYKCOUNKVNHCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O2/c1-2-7-11(13)9-6-4-3-5-8(9)10(11)12/h3-6,13H,1H3.
What are the key properties of 8-hydroxy-8-prop-1-ynylbicyclo[4.2.0]octa-1,3,5-trien-7-one?
8-hydroxy-8-prop-1-ynylbicyclo[4.2.0]octa-1,3,5-trien-7-one has a molecular weight of 172.18 g/mol, XLogP of 1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-8-prop-1-ynylbicyclo[4.2.0]octa-1,3,5-trien-7-one is sourced from PubChem (CID 14813467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).