2,6-ditert-butyl-6-ethyl-4-methylcyclohexa-2,4-dien-1-one

C17H28O — CID 135066716

IUPAC2,6-ditert-butyl-6-ethyl-4-methylcyclohexa-2,4-dien-1-one
SMILESCCC1(C(C)(C)C)C=C(C)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C17H28O/c1-9-17(16(6,7)8)11-12(2)10-13(14(17)18)15(3,4)5/h10-11H,9H2,1-8H3
InChIKeyMTYVLDUFZDLBLM-UHFFFAOYSA-N
MW248.41 g/mol
LogP4.93
Rot. Bonds1

About 2,6-ditert-butyl-6-ethyl-4-methylcyclohexa-2,4-dien-1-one

2,6-ditert-butyl-6-ethyl-4-methylcyclohexa-2,4-dien-1-one (PubChem CID 135066716) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is 2,6-ditert-butyl-6-ethyl-4-methylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-6-ethyl-4-methylcyclohexa-2,4-dien-1-one
PubChem CID135066716
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name2,6-ditert-butyl-6-ethyl-4-methylcyclohexa-2,4-dien-1-one
SMILESCCC1(C(C)(C)C)C=C(C)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C17H28O/c1-9-17(16(6,7)8)11-12(2)10-13(14(17)18)15(3,4)5/h10-11H,9H2,1-8H3
InChIKeyMTYVLDUFZDLBLM-UHFFFAOYSA-N
XLogP4.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
CID 5372174
I2-Ionone
CID 638014
beta-Damascenone
CID 5366074
2,6-Di-t-butyl-p-benzoquinone
CID 12867
Allyl-alpha-ionone
CID 5365976
Methylionone
CID 5371084
4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
CID 26955
Beta methyl ionone
CID 5375218
ISO-alpha-METHYL IONONE
CID 5356787
beta-ISOMETHYLIONONE
CID 5372195
5-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-4-penten-3-one
CID 61071
(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one
CID 5366077

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-6-ethyl-4-methylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-6-ethyl-4-methylcyclohexa-2,4-dien-1-one (CID 135066716) is 2,6-ditert-butyl-6-ethyl-4-methylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-6-ethyl-4-methylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-6-ethyl-4-methylcyclohexa-2,4-dien-1-one is CCC1(C(C)(C)C)C=C(C)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-6-ethyl-4-methylcyclohexa-2,4-dien-1-one?
The InChIKey is MTYVLDUFZDLBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O/c1-9-17(16(6,7)8)11-12(2)10-13(14(17)18)15(3,4)5/h10-11H,9H2,1-8H3.
What are the key properties of 2,6-ditert-butyl-6-ethyl-4-methylcyclohexa-2,4-dien-1-one?
2,6-ditert-butyl-6-ethyl-4-methylcyclohexa-2,4-dien-1-one has a molecular weight of 248.41 g/mol, XLogP of 4.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-6-ethyl-4-methylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 135066716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).