5-tert-butyl-2-methoxycyclohexa-1,3-diene

C11H18O — CID 12599168

IUPAC5-tert-butyl-2-methoxycyclohexa-1,3-diene
SMILESCOC1=CCC(C(C)(C)C)C=C1
InChIInChI=1S/C11H18O/c1-11(2,3)9-5-7-10(12-4)8-6-9/h5,7-9H,6H2,1-4H3
InChIKeyDMNRLXXGALQZLM-UHFFFAOYSA-N
MW166.26 g/mol
LogP3.14
Rot. Bonds1

About 5-tert-butyl-2-methoxycyclohexa-1,3-diene

5-tert-butyl-2-methoxycyclohexa-1,3-diene (PubChem CID 12599168) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 5-tert-butyl-2-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-tert-butyl-2-methoxycyclohexa-1,3-diene
PubChem CID12599168
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name5-tert-butyl-2-methoxycyclohexa-1,3-diene
SMILESCOC1=CCC(C(C)(C)C)C=C1
InChIInChI=1S/C11H18O/c1-11(2,3)9-5-7-10(12-4)8-6-9/h5,7-9H,6H2,1-4H3
InChIKeyDMNRLXXGALQZLM-UHFFFAOYSA-N
XLogP3.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methoxycyclohexa-1,3-diene?
The IUPAC name of 5-tert-butyl-2-methoxycyclohexa-1,3-diene (CID 12599168) is 5-tert-butyl-2-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 5-tert-butyl-2-methoxycyclohexa-1,3-diene?
The canonical SMILES for 5-tert-butyl-2-methoxycyclohexa-1,3-diene is COC1=CCC(C(C)(C)C)C=C1.
What is the InChIKey of 5-tert-butyl-2-methoxycyclohexa-1,3-diene?
The InChIKey is DMNRLXXGALQZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-11(2,3)9-5-7-10(12-4)8-6-9/h5,7-9H,6H2,1-4H3.
What are the key properties of 5-tert-butyl-2-methoxycyclohexa-1,3-diene?
5-tert-butyl-2-methoxycyclohexa-1,3-diene has a molecular weight of 166.26 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 12599168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).