1,5-dimethoxy-6-(3-methylbutyl)cyclohexa-1,4-diene

C13H22O2 — CID 67019293

IUPAC1,5-dimethoxy-6-(3-methylbutyl)cyclohexa-1,4-diene
SMILESCOC1=CCC=C(OC)C1CCC(C)C
InChIInChI=1S/C13H22O2/c1-10(2)8-9-11-12(14-3)6-5-7-13(11)15-4/h6-7,10-11H,5,8-9H2,1-4H3
InChIKeyHHKBTBZXGJLHCZ-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.50
Rot. Bonds5

About 1,5-dimethoxy-6-(3-methylbutyl)cyclohexa-1,4-diene

1,5-dimethoxy-6-(3-methylbutyl)cyclohexa-1,4-diene (PubChem CID 67019293) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1,5-dimethoxy-6-(3-methylbutyl)cyclohexa-1,4-diene.

Molecular Properties

Compound Name1,5-dimethoxy-6-(3-methylbutyl)cyclohexa-1,4-diene
PubChem CID67019293
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1,5-dimethoxy-6-(3-methylbutyl)cyclohexa-1,4-diene
SMILESCOC1=CCC=C(OC)C1CCC(C)C
InChIInChI=1S/C13H22O2/c1-10(2)8-9-11-12(14-3)6-5-7-13(11)15-4/h6-7,10-11H,5,8-9H2,1-4H3
InChIKeyHHKBTBZXGJLHCZ-UHFFFAOYSA-N
XLogP3.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethoxy-6-(3-methylbutyl)cyclohexa-1,4-diene?
The IUPAC name of 1,5-dimethoxy-6-(3-methylbutyl)cyclohexa-1,4-diene (CID 67019293) is 1,5-dimethoxy-6-(3-methylbutyl)cyclohexa-1,4-diene.
What is the SMILES notation for 1,5-dimethoxy-6-(3-methylbutyl)cyclohexa-1,4-diene?
The canonical SMILES for 1,5-dimethoxy-6-(3-methylbutyl)cyclohexa-1,4-diene is COC1=CCC=C(OC)C1CCC(C)C.
What is the InChIKey of 1,5-dimethoxy-6-(3-methylbutyl)cyclohexa-1,4-diene?
The InChIKey is HHKBTBZXGJLHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-10(2)8-9-11-12(14-3)6-5-7-13(11)15-4/h6-7,10-11H,5,8-9H2,1-4H3.
What are the key properties of 1,5-dimethoxy-6-(3-methylbutyl)cyclohexa-1,4-diene?
1,5-dimethoxy-6-(3-methylbutyl)cyclohexa-1,4-diene has a molecular weight of 210.32 g/mol, XLogP of 3.50, 5 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-methylbutyl)cyclohexa-1,4-diene is sourced from PubChem (CID 67019293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).