2-hydroxy-6-(2-methylprop-1-enyl)cyclohepta-2,4,6-trien-1-one

C11H12O2 — CID 158650341

IUPAC2-hydroxy-6-(2-methylprop-1-enyl)cyclohepta-2,4,6-trien-1-one
SMILESCC(C)=Cc1cccc(O)c(=O)c1
InChIInChI=1S/C11H12O2/c1-8(2)6-9-4-3-5-10(12)11(13)7-9/h3-7H,1-2H3,(H,12,13)
InChIKeyAPJCFIKVETWDML-UHFFFAOYSA-N
MW176.21 g/mol
LogP2.18
Rot. Bonds1

About 2-hydroxy-6-(2-methylprop-1-enyl)cyclohepta-2,4,6-trien-1-one

2-hydroxy-6-(2-methylprop-1-enyl)cyclohepta-2,4,6-trien-1-one (PubChem CID 158650341) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 2-hydroxy-6-(2-methylprop-1-enyl)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-hydroxy-6-(2-methylprop-1-enyl)cyclohepta-2,4,6-trien-1-one
PubChem CID158650341
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name2-hydroxy-6-(2-methylprop-1-enyl)cyclohepta-2,4,6-trien-1-one
SMILESCC(C)=Cc1cccc(O)c(=O)c1
InChIInChI=1S/C11H12O2/c1-8(2)6-9-4-3-5-10(12)11(13)7-9/h3-7H,1-2H3,(H,12,13)
InChIKeyAPJCFIKVETWDML-UHFFFAOYSA-N
XLogP2.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-(2-methylprop-1-enyl)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-hydroxy-6-(2-methylprop-1-enyl)cyclohepta-2,4,6-trien-1-one (CID 158650341) is 2-hydroxy-6-(2-methylprop-1-enyl)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-hydroxy-6-(2-methylprop-1-enyl)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-hydroxy-6-(2-methylprop-1-enyl)cyclohepta-2,4,6-trien-1-one is CC(C)=Cc1cccc(O)c(=O)c1.
What is the InChIKey of 2-hydroxy-6-(2-methylprop-1-enyl)cyclohepta-2,4,6-trien-1-one?
The InChIKey is APJCFIKVETWDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-8(2)6-9-4-3-5-10(12)11(13)7-9/h3-7H,1-2H3,(H,12,13).
What are the key properties of 2-hydroxy-6-(2-methylprop-1-enyl)cyclohepta-2,4,6-trien-1-one?
2-hydroxy-6-(2-methylprop-1-enyl)cyclohepta-2,4,6-trien-1-one has a molecular weight of 176.21 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-(2-methylprop-1-enyl)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 158650341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).