5-tert-butyl-1,5-dimethoxycyclohexa-1,3-diene

C12H20O2 — CID 68955881

IUPAC5-tert-butyl-1,5-dimethoxycyclohexa-1,3-diene
SMILESCOC1=CC=CC(OC)(C(C)(C)C)C1
InChIInChI=1S/C12H20O2/c1-11(2,3)12(14-5)8-6-7-10(9-12)13-4/h6-8H,9H2,1-5H3
InChIKeyGYRVEHWNVWYUNE-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.91
Rot. Bonds2

About 5-tert-butyl-1,5-dimethoxycyclohexa-1,3-diene

5-tert-butyl-1,5-dimethoxycyclohexa-1,3-diene (PubChem CID 68955881) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 5-tert-butyl-1,5-dimethoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-tert-butyl-1,5-dimethoxycyclohexa-1,3-diene
PubChem CID68955881
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name5-tert-butyl-1,5-dimethoxycyclohexa-1,3-diene
SMILESCOC1=CC=CC(OC)(C(C)(C)C)C1
InChIInChI=1S/C12H20O2/c1-11(2,3)12(14-5)8-6-7-10(9-12)13-4/h6-8H,9H2,1-5H3
InChIKeyGYRVEHWNVWYUNE-UHFFFAOYSA-N
XLogP2.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,5-dimethoxycyclohexa-1,3-diene?
The IUPAC name of 5-tert-butyl-1,5-dimethoxycyclohexa-1,3-diene (CID 68955881) is 5-tert-butyl-1,5-dimethoxycyclohexa-1,3-diene.
What is the SMILES notation for 5-tert-butyl-1,5-dimethoxycyclohexa-1,3-diene?
The canonical SMILES for 5-tert-butyl-1,5-dimethoxycyclohexa-1,3-diene is COC1=CC=CC(OC)(C(C)(C)C)C1.
What is the InChIKey of 5-tert-butyl-1,5-dimethoxycyclohexa-1,3-diene?
The InChIKey is GYRVEHWNVWYUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-11(2,3)12(14-5)8-6-7-10(9-12)13-4/h6-8H,9H2,1-5H3.
What are the key properties of 5-tert-butyl-1,5-dimethoxycyclohexa-1,3-diene?
5-tert-butyl-1,5-dimethoxycyclohexa-1,3-diene has a molecular weight of 196.29 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,5-dimethoxycyclohexa-1,3-diene is sourced from PubChem (CID 68955881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).