5-[[4-(2,2-dimethylpropyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-2,3-bis(ethenyl)thiophene

C20H26OS — CID 142267600

IUPAC5-[[4-(2,2-dimethylpropyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-2,3-bis(ethenyl)thiophene
SMILESC=Cc1cc(COC2=CCC(CC(C)(C)C)C=C2)sc1C=C
InChIInChI=1S/C20H26OS/c1-6-16-12-18(22-19(16)7-2)14-21-17-10-8-15(9-11-17)13-20(3,4)5/h6-8,10-12,15H,1-2,9,13-14H2,3-5H3
InChIKeyXQJMJZAUOIPZPA-UHFFFAOYSA-N
MW314.49 g/mol
LogP6.45
Rot. Bonds6

About 5-[[4-(2,2-dimethylpropyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-2,3-bis(ethenyl)thiophene

5-[[4-(2,2-dimethylpropyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-2,3-bis(ethenyl)thiophene (PubChem CID 142267600) has the molecular formula C20H26OS and a molecular weight of 314.49 g/mol. Its IUPAC name is 5-[[4-(2,2-dimethylpropyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-2,3-bis(ethenyl)thiophene.

Molecular Properties

Compound Name5-[[4-(2,2-dimethylpropyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-2,3-bis(ethenyl)thiophene
PubChem CID142267600
Molecular FormulaC20H26OS
Molecular Weight314.49 g/mol
Exact Mass314.17
IUPAC Name5-[[4-(2,2-dimethylpropyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-2,3-bis(ethenyl)thiophene
SMILESC=Cc1cc(COC2=CCC(CC(C)(C)C)C=C2)sc1C=C
InChIInChI=1S/C20H26OS/c1-6-16-12-18(22-19(16)7-2)14-21-17-10-8-15(9-11-17)13-20(3,4)5/h6-8,10-12,15H,1-2,9,13-14H2,3-5H3
InChIKeyXQJMJZAUOIPZPA-UHFFFAOYSA-N
XLogP6.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.49
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,2-dimethylpropyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-2,3-bis(ethenyl)thiophene?
The IUPAC name of 5-[[4-(2,2-dimethylpropyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-2,3-bis(ethenyl)thiophene (CID 142267600) is 5-[[4-(2,2-dimethylpropyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-2,3-bis(ethenyl)thiophene.
What is the SMILES notation for 5-[[4-(2,2-dimethylpropyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-2,3-bis(ethenyl)thiophene?
The canonical SMILES for 5-[[4-(2,2-dimethylpropyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-2,3-bis(ethenyl)thiophene is C=Cc1cc(COC2=CCC(CC(C)(C)C)C=C2)sc1C=C.
What is the InChIKey of 5-[[4-(2,2-dimethylpropyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-2,3-bis(ethenyl)thiophene?
The InChIKey is XQJMJZAUOIPZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26OS/c1-6-16-12-18(22-19(16)7-2)14-21-17-10-8-15(9-11-17)13-20(3,4)5/h6-8,10-12,15H,1-2,9,13-14H2,3-5H3.
What are the key properties of 5-[[4-(2,2-dimethylpropyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-2,3-bis(ethenyl)thiophene?
5-[[4-(2,2-dimethylpropyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-2,3-bis(ethenyl)thiophene has a molecular weight of 314.49 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,2-dimethylpropyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-2,3-bis(ethenyl)thiophene is sourced from PubChem (CID 142267600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).