2-tert-butyl-4-methoxy-4-methylcyclohexa-2,5-dien-1-one

C12H18O2 — CID 10559735

IUPAC2-tert-butyl-4-methoxy-4-methylcyclohexa-2,5-dien-1-one
SMILESCOC1(C)C=CC(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C12H18O2/c1-11(2,3)9-8-12(4,14-5)7-6-10(9)13/h6-8H,1-5H3
InChIKeyVOMPJZCNQBIKLY-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.50
Rot. Bonds1

About 2-tert-butyl-4-methoxy-4-methylcyclohexa-2,5-dien-1-one

2-tert-butyl-4-methoxy-4-methylcyclohexa-2,5-dien-1-one (PubChem CID 10559735) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-tert-butyl-4-methoxy-4-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-tert-butyl-4-methoxy-4-methylcyclohexa-2,5-dien-1-one
PubChem CID10559735
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-tert-butyl-4-methoxy-4-methylcyclohexa-2,5-dien-1-one
SMILESCOC1(C)C=CC(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C12H18O2/c1-11(2,3)9-8-12(4,14-5)7-6-10(9)13/h6-8H,1-5H3
InChIKeyVOMPJZCNQBIKLY-UHFFFAOYSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methoxy-4-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 2-tert-butyl-4-methoxy-4-methylcyclohexa-2,5-dien-1-one (CID 10559735) is 2-tert-butyl-4-methoxy-4-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-tert-butyl-4-methoxy-4-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-tert-butyl-4-methoxy-4-methylcyclohexa-2,5-dien-1-one is COC1(C)C=CC(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 2-tert-butyl-4-methoxy-4-methylcyclohexa-2,5-dien-1-one?
The InChIKey is VOMPJZCNQBIKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-11(2,3)9-8-12(4,14-5)7-6-10(9)13/h6-8H,1-5H3.
What are the key properties of 2-tert-butyl-4-methoxy-4-methylcyclohexa-2,5-dien-1-one?
2-tert-butyl-4-methoxy-4-methylcyclohexa-2,5-dien-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methoxy-4-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 10559735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).