2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one

C10H12O2 — CID 12649

IUPAC2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1ccc(O)c(=O)cc1
InChIInChI=1S/C10H12O2/c1-7(2)8-3-5-9(11)10(12)6-4-8/h3-7H,1-2H3,(H,11,12)
InChIKeyWKEWHSLZDDZONF-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.88
Rot. Bonds1

About 2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one

2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 12649) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID12649
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1ccc(O)c(=O)cc1
InChIInChI=1S/C10H12O2/c1-7(2)8-3-5-9(11)10(12)6-4-8/h3-7H,1-2H3,(H,11,12)
InChIKeyWKEWHSLZDDZONF-UHFFFAOYSA-N
XLogP1.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 12649) is 2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one is CC(C)c1ccc(O)c(=O)cc1.
What is the InChIKey of 2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is WKEWHSLZDDZONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-7(2)8-3-5-9(11)10(12)6-4-8/h3-7H,1-2H3,(H,11,12).
What are the key properties of 2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one?
2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 164.20 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 12649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).