1-(4-tert-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone

C13H20O2 — CID 66769193

IUPAC1-(4-tert-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone
SMILESCOC1(C(C)(C)C)C=CC(C(C)=O)=CC1
InChIInChI=1S/C13H20O2/c1-10(14)11-6-8-13(15-5,9-7-11)12(2,3)4/h6-8H,9H2,1-5H3
InChIKeyLNJRMYPOKFOJBQ-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.89
Rot. Bonds2

About 1-(4-tert-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone

1-(4-tert-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone (PubChem CID 66769193) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-(4-tert-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-tert-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone
PubChem CID66769193
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-(4-tert-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone
SMILESCOC1(C(C)(C)C)C=CC(C(C)=O)=CC1
InChIInChI=1S/C13H20O2/c1-10(14)11-6-8-13(15-5,9-7-11)12(2,3)4/h6-8H,9H2,1-5H3
InChIKeyLNJRMYPOKFOJBQ-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone?
The IUPAC name of 1-(4-tert-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone (CID 66769193) is 1-(4-tert-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone.
What is the SMILES notation for 1-(4-tert-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone?
The canonical SMILES for 1-(4-tert-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone is COC1(C(C)(C)C)C=CC(C(C)=O)=CC1.
What is the InChIKey of 1-(4-tert-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone?
The InChIKey is LNJRMYPOKFOJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-10(14)11-6-8-13(15-5,9-7-11)12(2,3)4/h6-8H,9H2,1-5H3.
What are the key properties of 1-(4-tert-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone?
1-(4-tert-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone has a molecular weight of 208.30 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone is sourced from PubChem (CID 66769193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).