2,4,6-tritert-butyl-4-methylcyclohexa-2,5-dien-1-one

C19H32O — CID 609653

IUPAC2,4,6-tritert-butyl-4-methylcyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(C)(C(C)(C)C)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C19H32O/c1-16(2,3)13-11-19(10,18(7,8)9)12-14(15(13)20)17(4,5)6/h11-12H,1-10H3
InChIKeyMIBXSBABBZKCLL-UHFFFAOYSA-N
MW276.46 g/mol
LogP5.57
Rot. Bonds

About 2,4,6-tritert-butyl-4-methylcyclohexa-2,5-dien-1-one

2,4,6-tritert-butyl-4-methylcyclohexa-2,5-dien-1-one (PubChem CID 609653) has the molecular formula C19H32O and a molecular weight of 276.46 g/mol. Its IUPAC name is 2,4,6-tritert-butyl-4-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,4,6-tritert-butyl-4-methylcyclohexa-2,5-dien-1-one
PubChem CID609653
Molecular FormulaC19H32O
Molecular Weight276.46 g/mol
Exact Mass276.25
IUPAC Name2,4,6-tritert-butyl-4-methylcyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(C)(C(C)(C)C)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C19H32O/c1-16(2,3)13-11-19(10,18(7,8)9)12-14(15(13)20)17(4,5)6/h11-12H,1-10H3
InChIKeyMIBXSBABBZKCLL-UHFFFAOYSA-N
XLogP5.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.46
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 61073
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CID 97456
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CID 225283
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CID 233572
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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tritert-butyl-4-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 2,4,6-tritert-butyl-4-methylcyclohexa-2,5-dien-1-one (CID 609653) is 2,4,6-tritert-butyl-4-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,4,6-tritert-butyl-4-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,4,6-tritert-butyl-4-methylcyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(C)(C(C)(C)C)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,4,6-tritert-butyl-4-methylcyclohexa-2,5-dien-1-one?
The InChIKey is MIBXSBABBZKCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O/c1-16(2,3)13-11-19(10,18(7,8)9)12-14(15(13)20)17(4,5)6/h11-12H,1-10H3.
What are the key properties of 2,4,6-tritert-butyl-4-methylcyclohexa-2,5-dien-1-one?
2,4,6-tritert-butyl-4-methylcyclohexa-2,5-dien-1-one has a molecular weight of 276.46 g/mol, XLogP of 5.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tritert-butyl-4-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 609653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).