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

C26H40O4 — CID 158409086

IUPAC1-(4-tert-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone
SMILESCOC1(C(C)(C)C)C=CC(C(C)=O)=CC1.COC1(C(C)(C)C)C=CC(C(C)=O)=CC1
InChIInChI=1S/2C13H20O2/c2*1-10(14)11-6-8-13(15-5,9-7-11)12(2,3)4/h2*6-8H,9H2,1-5H3
InChIKeyGZBNQHMZVCVXHK-UHFFFAOYSA-N
MW416.60 g/mol
LogP5.79
Rot. Bonds4

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 158409086) has the molecular formula C26H40O4 and a molecular weight of 416.60 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 CID158409086
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name1-(4-tert-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone
SMILESCOC1(C(C)(C)C)C=CC(C(C)=O)=CC1.COC1(C(C)(C)C)C=CC(C(C)=O)=CC1
InChIInChI=1S/2C13H20O2/c2*1-10(14)11-6-8-13(15-5,9-7-11)12(2,3)4/h2*6-8H,9H2,1-5H3
InChIKeyGZBNQHMZVCVXHK-UHFFFAOYSA-N
XLogP5.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Tert-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone
CID 66769193
ethane;[(1E,4E,7Z)-6-methoxy-6-methylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone
CID 145096874
(4E,7E)-2-(6-methoxycyclohexa-1,3-dien-1-yl)-10-(6-methoxycyclohexa-2,4-dien-1-yl)-2,5,7,10-tetramethylundeca-4,7-dien-6-one
CID 173465084

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 158409086) 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.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 GZBNQHMZVCVXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H20O2/c2*1-10(14)11-6-8-13(15-5,9-7-11)12(2,3)4/h2*6-8H,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 416.60 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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 158409086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).