6-tert-butyl-2-hydroxycyclohepta-2,4,6-trien-1-one

C11H14O2 — CID 10464879

IUPAC6-tert-butyl-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESCC(C)(C)c1cccc(O)c(=O)c1
InChIInChI=1S/C11H14O2/c1-11(2,3)8-5-4-6-9(12)10(13)7-8/h4-7H,1-3H3,(H,12,13)
InChIKeyYCJXIOAKVCHNQZ-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.05
Rot. Bonds

About 6-tert-butyl-2-hydroxycyclohepta-2,4,6-trien-1-one

6-tert-butyl-2-hydroxycyclohepta-2,4,6-trien-1-one (PubChem CID 10464879) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 6-tert-butyl-2-hydroxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name6-tert-butyl-2-hydroxycyclohepta-2,4,6-trien-1-one
PubChem CID10464879
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name6-tert-butyl-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESCC(C)(C)c1cccc(O)c(=O)c1
InChIInChI=1S/C11H14O2/c1-11(2,3)8-5-4-6-9(12)10(13)7-8/h4-7H,1-3H3,(H,12,13)
InChIKeyYCJXIOAKVCHNQZ-UHFFFAOYSA-N
XLogP2.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-hydroxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 6-tert-butyl-2-hydroxycyclohepta-2,4,6-trien-1-one (CID 10464879) is 6-tert-butyl-2-hydroxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 6-tert-butyl-2-hydroxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 6-tert-butyl-2-hydroxycyclohepta-2,4,6-trien-1-one is CC(C)(C)c1cccc(O)c(=O)c1.
What is the InChIKey of 6-tert-butyl-2-hydroxycyclohepta-2,4,6-trien-1-one?
The InChIKey is YCJXIOAKVCHNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-11(2,3)8-5-4-6-9(12)10(13)7-8/h4-7H,1-3H3,(H,12,13).
What are the key properties of 6-tert-butyl-2-hydroxycyclohepta-2,4,6-trien-1-one?
6-tert-butyl-2-hydroxycyclohepta-2,4,6-trien-1-one has a molecular weight of 178.23 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-hydroxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 10464879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).