3-tert-butyl-5-ethoxy-4-methoxycyclohexa-1,5-dien-1-ol

C13H22O3 — CID 69444711

IUPAC3-tert-butyl-5-ethoxy-4-methoxycyclohexa-1,5-dien-1-ol
SMILESCCOC1=CC(O)=CC(C(C)(C)C)C1OC
InChIInChI=1S/C13H22O3/c1-6-16-11-8-9(14)7-10(12(11)15-5)13(2,3)4/h7-8,10,12,14H,6H2,1-5H3
InChIKeyOYYQLXJFQZXKFA-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.04
Rot. Bonds3

About 3-tert-butyl-5-ethoxy-4-methoxycyclohexa-1,5-dien-1-ol

3-tert-butyl-5-ethoxy-4-methoxycyclohexa-1,5-dien-1-ol (PubChem CID 69444711) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-tert-butyl-5-ethoxy-4-methoxycyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name3-tert-butyl-5-ethoxy-4-methoxycyclohexa-1,5-dien-1-ol
PubChem CID69444711
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name3-tert-butyl-5-ethoxy-4-methoxycyclohexa-1,5-dien-1-ol
SMILESCCOC1=CC(O)=CC(C(C)(C)C)C1OC
InChIInChI=1S/C13H22O3/c1-6-16-11-8-9(14)7-10(12(11)15-5)13(2,3)4/h7-8,10,12,14H,6H2,1-5H3
InChIKeyOYYQLXJFQZXKFA-UHFFFAOYSA-N
XLogP3.04
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-tert-butyl-5-ethoxy-4-methoxycyclohexa-1,5-dien-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-ethoxy-4-methoxycyclohexa-1,5-dien-1-ol?
The IUPAC name of 3-tert-butyl-5-ethoxy-4-methoxycyclohexa-1,5-dien-1-ol (CID 69444711) is 3-tert-butyl-5-ethoxy-4-methoxycyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 3-tert-butyl-5-ethoxy-4-methoxycyclohexa-1,5-dien-1-ol?
The canonical SMILES for 3-tert-butyl-5-ethoxy-4-methoxycyclohexa-1,5-dien-1-ol is CCOC1=CC(O)=CC(C(C)(C)C)C1OC.
What is the InChIKey of 3-tert-butyl-5-ethoxy-4-methoxycyclohexa-1,5-dien-1-ol?
The InChIKey is OYYQLXJFQZXKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-6-16-11-8-9(14)7-10(12(11)15-5)13(2,3)4/h7-8,10,12,14H,6H2,1-5H3.
What are the key properties of 3-tert-butyl-5-ethoxy-4-methoxycyclohexa-1,5-dien-1-ol?
3-tert-butyl-5-ethoxy-4-methoxycyclohexa-1,5-dien-1-ol has a molecular weight of 226.32 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-ethoxy-4-methoxycyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 69444711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).