2-(2,2-dimethylpropanoyl)-3-hydroxy-5,6-dimethylcyclohepta-2,4,6-trien-1-one

C14H18O3 — CID 10823592

IUPAC2-(2,2-dimethylpropanoyl)-3-hydroxy-5,6-dimethylcyclohepta-2,4,6-trien-1-one
SMILESCc1cc(O)c(C(=O)C(C)(C)C)c(=O)cc1C
InChIInChI=1S/C14H18O3/c1-8-6-10(15)12(11(16)7-9(8)2)13(17)14(3,4)5/h6-7,15H,1-5H3
InChIKeyFSZCDBYUCKSHCD-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.60
Rot. Bonds1

About 2-(2,2-dimethylpropanoyl)-3-hydroxy-5,6-dimethylcyclohepta-2,4,6-trien-1-one

2-(2,2-dimethylpropanoyl)-3-hydroxy-5,6-dimethylcyclohepta-2,4,6-trien-1-one (PubChem CID 10823592) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyl)-3-hydroxy-5,6-dimethylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyl)-3-hydroxy-5,6-dimethylcyclohepta-2,4,6-trien-1-one
PubChem CID10823592
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name2-(2,2-dimethylpropanoyl)-3-hydroxy-5,6-dimethylcyclohepta-2,4,6-trien-1-one
SMILESCc1cc(O)c(C(=O)C(C)(C)C)c(=O)cc1C
InChIInChI=1S/C14H18O3/c1-8-6-10(15)12(11(16)7-9(8)2)13(17)14(3,4)5/h6-7,15H,1-5H3
InChIKeyFSZCDBYUCKSHCD-UHFFFAOYSA-N
XLogP2.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyl)-3-hydroxy-5,6-dimethylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-(2,2-dimethylpropanoyl)-3-hydroxy-5,6-dimethylcyclohepta-2,4,6-trien-1-one (CID 10823592) is 2-(2,2-dimethylpropanoyl)-3-hydroxy-5,6-dimethylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-(2,2-dimethylpropanoyl)-3-hydroxy-5,6-dimethylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-(2,2-dimethylpropanoyl)-3-hydroxy-5,6-dimethylcyclohepta-2,4,6-trien-1-one is Cc1cc(O)c(C(=O)C(C)(C)C)c(=O)cc1C.
What is the InChIKey of 2-(2,2-dimethylpropanoyl)-3-hydroxy-5,6-dimethylcyclohepta-2,4,6-trien-1-one?
The InChIKey is FSZCDBYUCKSHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-8-6-10(15)12(11(16)7-9(8)2)13(17)14(3,4)5/h6-7,15H,1-5H3.
What are the key properties of 2-(2,2-dimethylpropanoyl)-3-hydroxy-5,6-dimethylcyclohepta-2,4,6-trien-1-one?
2-(2,2-dimethylpropanoyl)-3-hydroxy-5,6-dimethylcyclohepta-2,4,6-trien-1-one has a molecular weight of 234.29 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoyl)-3-hydroxy-5,6-dimethylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 10823592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).