4,6-ditert-butyl-2-(2,2-dimethylpropanoyl)-3-hydroxycyclohepta-2,4,6-trien-1-one

C20H30O3 — CID 10710699

IUPAC4,6-ditert-butyl-2-(2,2-dimethylpropanoyl)-3-hydroxycyclohepta-2,4,6-trien-1-one
SMILESCC(C)(C)C(=O)c1c(O)c(C(C)(C)C)cc(C(C)(C)C)cc1=O
InChIInChI=1S/C20H30O3/c1-18(2,3)12-10-13(19(4,5)6)16(22)15(14(21)11-12)17(23)20(7,8)9/h10-11,22H,1-9H3
InChIKeyCFGXZZHVLBVXDR-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.58
Rot. Bonds1

About 4,6-ditert-butyl-2-(2,2-dimethylpropanoyl)-3-hydroxycyclohepta-2,4,6-trien-1-one

4,6-ditert-butyl-2-(2,2-dimethylpropanoyl)-3-hydroxycyclohepta-2,4,6-trien-1-one (PubChem CID 10710699) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 4,6-ditert-butyl-2-(2,2-dimethylpropanoyl)-3-hydroxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name4,6-ditert-butyl-2-(2,2-dimethylpropanoyl)-3-hydroxycyclohepta-2,4,6-trien-1-one
PubChem CID10710699
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name4,6-ditert-butyl-2-(2,2-dimethylpropanoyl)-3-hydroxycyclohepta-2,4,6-trien-1-one
SMILESCC(C)(C)C(=O)c1c(O)c(C(C)(C)C)cc(C(C)(C)C)cc1=O
InChIInChI=1S/C20H30O3/c1-18(2,3)12-10-13(19(4,5)6)16(22)15(14(21)11-12)17(23)20(7,8)9/h10-11,22H,1-9H3
InChIKeyCFGXZZHVLBVXDR-UHFFFAOYSA-N
XLogP4.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butyl-2-(2,2-dimethylpropanoyl)-3-hydroxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 4,6-ditert-butyl-2-(2,2-dimethylpropanoyl)-3-hydroxycyclohepta-2,4,6-trien-1-one (CID 10710699) is 4,6-ditert-butyl-2-(2,2-dimethylpropanoyl)-3-hydroxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 4,6-ditert-butyl-2-(2,2-dimethylpropanoyl)-3-hydroxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 4,6-ditert-butyl-2-(2,2-dimethylpropanoyl)-3-hydroxycyclohepta-2,4,6-trien-1-one is CC(C)(C)C(=O)c1c(O)c(C(C)(C)C)cc(C(C)(C)C)cc1=O.
What is the InChIKey of 4,6-ditert-butyl-2-(2,2-dimethylpropanoyl)-3-hydroxycyclohepta-2,4,6-trien-1-one?
The InChIKey is CFGXZZHVLBVXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-18(2,3)12-10-13(19(4,5)6)16(22)15(14(21)11-12)17(23)20(7,8)9/h10-11,22H,1-9H3.
What are the key properties of 4,6-ditert-butyl-2-(2,2-dimethylpropanoyl)-3-hydroxycyclohepta-2,4,6-trien-1-one?
4,6-ditert-butyl-2-(2,2-dimethylpropanoyl)-3-hydroxycyclohepta-2,4,6-trien-1-one has a molecular weight of 318.46 g/mol, XLogP of 4.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butyl-2-(2,2-dimethylpropanoyl)-3-hydroxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 10710699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).