2,4,6-tritert-butyl-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-dien-1-one

C22H38O2 — CID 13112169

IUPAC2,4,6-tritert-butyl-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)OC1(C(C)(C)C)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C22H38O2/c1-18(2,3)15-13-22(20(7,8)9,24-21(10,11)12)14-16(17(15)23)19(4,5)6/h13-14H,1-12H3
InChIKeyOYDYOXGQBXMSTI-UHFFFAOYSA-N
MW334.54 g/mol
LogP6.11
Rot. Bonds1

About 2,4,6-tritert-butyl-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-dien-1-one

2,4,6-tritert-butyl-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-dien-1-one (PubChem CID 13112169) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is 2,4,6-tritert-butyl-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,4,6-tritert-butyl-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-dien-1-one
PubChem CID13112169
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name2,4,6-tritert-butyl-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)OC1(C(C)(C)C)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C22H38O2/c1-18(2,3)15-13-22(20(7,8)9,24-21(10,11)12)14-16(17(15)23)19(4,5)6/h13-14H,1-12H3
InChIKeyOYDYOXGQBXMSTI-UHFFFAOYSA-N
XLogP6.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tritert-butyl-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,4,6-tritert-butyl-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-dien-1-one (CID 13112169) is 2,4,6-tritert-butyl-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,4,6-tritert-butyl-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,4,6-tritert-butyl-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-dien-1-one is CC(C)(C)OC1(C(C)(C)C)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 2,4,6-tritert-butyl-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-dien-1-one?
The InChIKey is OYDYOXGQBXMSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2/c1-18(2,3)15-13-22(20(7,8)9,24-21(10,11)12)14-16(17(15)23)19(4,5)6/h13-14H,1-12H3.
What are the key properties of 2,4,6-tritert-butyl-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-dien-1-one?
2,4,6-tritert-butyl-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-dien-1-one has a molecular weight of 334.54 g/mol, XLogP of 6.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tritert-butyl-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 13112169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).