1,5-dimethoxy-6-(3-methylbut-2-enyl)cyclohexa-1,4-diene

C13H20O2 — CID 71078122

IUPAC1,5-dimethoxy-6-(3-methylbut-2-enyl)cyclohexa-1,4-diene
SMILESCOC1=CCC=C(OC)C1CC=C(C)C
InChIInChI=1S/C13H20O2/c1-10(2)8-9-11-12(14-3)6-5-7-13(11)15-4/h6-8,11H,5,9H2,1-4H3
InChIKeyNOERIRADBWMPNK-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.42
Rot. Bonds4

About 1,5-dimethoxy-6-(3-methylbut-2-enyl)cyclohexa-1,4-diene

1,5-dimethoxy-6-(3-methylbut-2-enyl)cyclohexa-1,4-diene (PubChem CID 71078122) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1,5-dimethoxy-6-(3-methylbut-2-enyl)cyclohexa-1,4-diene.

Molecular Properties

Compound Name1,5-dimethoxy-6-(3-methylbut-2-enyl)cyclohexa-1,4-diene
PubChem CID71078122
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1,5-dimethoxy-6-(3-methylbut-2-enyl)cyclohexa-1,4-diene
SMILESCOC1=CCC=C(OC)C1CC=C(C)C
InChIInChI=1S/C13H20O2/c1-10(2)8-9-11-12(14-3)6-5-7-13(11)15-4/h6-8,11H,5,9H2,1-4H3
InChIKeyNOERIRADBWMPNK-UHFFFAOYSA-N
XLogP3.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethoxy-6-(3-methylbut-2-enyl)cyclohexa-1,4-diene?
The IUPAC name of 1,5-dimethoxy-6-(3-methylbut-2-enyl)cyclohexa-1,4-diene (CID 71078122) is 1,5-dimethoxy-6-(3-methylbut-2-enyl)cyclohexa-1,4-diene.
What is the SMILES notation for 1,5-dimethoxy-6-(3-methylbut-2-enyl)cyclohexa-1,4-diene?
The canonical SMILES for 1,5-dimethoxy-6-(3-methylbut-2-enyl)cyclohexa-1,4-diene is COC1=CCC=C(OC)C1CC=C(C)C.
What is the InChIKey of 1,5-dimethoxy-6-(3-methylbut-2-enyl)cyclohexa-1,4-diene?
The InChIKey is NOERIRADBWMPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-10(2)8-9-11-12(14-3)6-5-7-13(11)15-4/h6-8,11H,5,9H2,1-4H3.
What are the key properties of 1,5-dimethoxy-6-(3-methylbut-2-enyl)cyclohexa-1,4-diene?
1,5-dimethoxy-6-(3-methylbut-2-enyl)cyclohexa-1,4-diene has a molecular weight of 208.30 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethoxy-6-(3-methylbut-2-enyl)cyclohexa-1,4-diene is sourced from PubChem (CID 71078122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).