bicyclo[2.2.2]octa-1,3,5-triene;1-(1-ethoxy-3-methylbut-3-enyl)-4-methoxybenzene

C22H28O2 — CID 175432888

IUPACbicyclo[2.2.2]octa-1,3,5-triene;1-(1-ethoxy-3-methylbut-3-enyl)-4-methoxybenzene
SMILESC=C(C)CC(OCC)c1ccc(OC)cc1.c1cc2ccc1CC2
InChIInChI=1S/C14H20O2.C8H8/c1-5-16-14(10-11(2)3)12-6-8-13(15-4)9-7-12;1-2-8-5-3-7(1)4-6-8/h6-9,14H,2,5,10H2,1,3-4H3;1-3,5H,4,6H2
InChIKeyUIMFZQXJSISIBG-UHFFFAOYSA-N
MW324.46 g/mol
LogP5.52
Rot. Bonds6

About bicyclo[2.2.2]octa-1,3,5-triene;1-(1-ethoxy-3-methylbut-3-enyl)-4-methoxybenzene

bicyclo[2.2.2]octa-1,3,5-triene;1-(1-ethoxy-3-methylbut-3-enyl)-4-methoxybenzene (PubChem CID 175432888) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is bicyclo[2.2.2]octa-1,3,5-triene;1-(1-ethoxy-3-methylbut-3-enyl)-4-methoxybenzene.

Molecular Properties

Compound Namebicyclo[2.2.2]octa-1,3,5-triene;1-(1-ethoxy-3-methylbut-3-enyl)-4-methoxybenzene
PubChem CID175432888
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Namebicyclo[2.2.2]octa-1,3,5-triene;1-(1-ethoxy-3-methylbut-3-enyl)-4-methoxybenzene
SMILESC=C(C)CC(OCC)c1ccc(OC)cc1.c1cc2ccc1CC2
InChIInChI=1S/C14H20O2.C8H8/c1-5-16-14(10-11(2)3)12-6-8-13(15-4)9-7-12;1-2-8-5-3-7(1)4-6-8/h6-9,14H,2,5,10H2,1,3-4H3;1-3,5H,4,6H2
InChIKeyUIMFZQXJSISIBG-UHFFFAOYSA-N
XLogP5.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze bicyclo[2.2.2]octa-1,3,5-triene;1-(1-ethoxy-3-methylbut-3-enyl)-4-methoxybenzene with MolForge

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Related Compounds

[1-(4-methoxyphenyl)-3-methylbut-3-enoxy]-trimethylsilane
CID 89035107
N-[2-ethoxy-2-(4-methoxyphenyl)ethyl]propan-2-amine
CID 62108347
1-(3-bromo-1-methoxybut-3-enyl)-4-methoxybenzene
CID 102380603
N-[2-ethoxy-2-(4-methoxyphenyl)ethyl]propan-1-amine
CID 62108346
1-methoxy-4-[(1E)-1-(4-methoxyphenyl)-5-methylhexa-1,5-dien-3-yl]benzene
CID 56837291
1-(3-bromo-1-ethoxy-3-phenylpropyl)-4-methoxybenzene
CID 71384437
1-(4-methoxyphenyl)-4-methylpent-4-en-1-ol
CID 114473769
[(1R)-1-(4-methoxyphenyl)but-3-enyl] acetate
CID 10955082
N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
CID 81371407
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
CID 81371487
1-methoxy-4-nonan-5-ylbenzene
CID 14937032
2-ethoxy-1-(4-methoxyphenyl)-2-phenylethanol
CID 116757104

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.2]octa-1,3,5-triene;1-(1-ethoxy-3-methylbut-3-enyl)-4-methoxybenzene?
The IUPAC name of bicyclo[2.2.2]octa-1,3,5-triene;1-(1-ethoxy-3-methylbut-3-enyl)-4-methoxybenzene (CID 175432888) is bicyclo[2.2.2]octa-1,3,5-triene;1-(1-ethoxy-3-methylbut-3-enyl)-4-methoxybenzene.
What is the SMILES notation for bicyclo[2.2.2]octa-1,3,5-triene;1-(1-ethoxy-3-methylbut-3-enyl)-4-methoxybenzene?
The canonical SMILES for bicyclo[2.2.2]octa-1,3,5-triene;1-(1-ethoxy-3-methylbut-3-enyl)-4-methoxybenzene is C=C(C)CC(OCC)c1ccc(OC)cc1.c1cc2ccc1CC2.
What is the InChIKey of bicyclo[2.2.2]octa-1,3,5-triene;1-(1-ethoxy-3-methylbut-3-enyl)-4-methoxybenzene?
The InChIKey is UIMFZQXJSISIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2.C8H8/c1-5-16-14(10-11(2)3)12-6-8-13(15-4)9-7-12;1-2-8-5-3-7(1)4-6-8/h6-9,14H,2,5,10H2,1,3-4H3;1-3,5H,4,6H2.
What are the key properties of bicyclo[2.2.2]octa-1,3,5-triene;1-(1-ethoxy-3-methylbut-3-enyl)-4-methoxybenzene?
bicyclo[2.2.2]octa-1,3,5-triene;1-(1-ethoxy-3-methylbut-3-enyl)-4-methoxybenzene has a molecular weight of 324.46 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.2]octa-1,3,5-triene;1-(1-ethoxy-3-methylbut-3-enyl)-4-methoxybenzene is sourced from PubChem (CID 175432888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).