1,2-dimethoxy-4-(3-methylbutan-2-yl)cyclohexa-1,3-diene

C13H22O2 — CID 154974151

IUPAC1,2-dimethoxy-4-(3-methylbutan-2-yl)cyclohexa-1,3-diene
SMILESCOC1=C(OC)CCC(C(C)C(C)C)=C1
InChIInChI=1S/C13H22O2/c1-9(2)10(3)11-6-7-12(14-4)13(8-11)15-5/h8-10H,6-7H2,1-5H3
InChIKeyHSSJDOMUYGEODB-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.50
Rot. Bonds4

About 1,2-dimethoxy-4-(3-methylbutan-2-yl)cyclohexa-1,3-diene

1,2-dimethoxy-4-(3-methylbutan-2-yl)cyclohexa-1,3-diene (PubChem CID 154974151) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1,2-dimethoxy-4-(3-methylbutan-2-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1,2-dimethoxy-4-(3-methylbutan-2-yl)cyclohexa-1,3-diene
PubChem CID154974151
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1,2-dimethoxy-4-(3-methylbutan-2-yl)cyclohexa-1,3-diene
SMILESCOC1=C(OC)CCC(C(C)C(C)C)=C1
InChIInChI=1S/C13H22O2/c1-9(2)10(3)11-6-7-12(14-4)13(8-11)15-5/h8-10H,6-7H2,1-5H3
InChIKeyHSSJDOMUYGEODB-UHFFFAOYSA-N
XLogP3.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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 1,2-dimethoxy-4-(3-methylbutan-2-yl)cyclohexa-1,3-diene?
The IUPAC name of 1,2-dimethoxy-4-(3-methylbutan-2-yl)cyclohexa-1,3-diene (CID 154974151) is 1,2-dimethoxy-4-(3-methylbutan-2-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 1,2-dimethoxy-4-(3-methylbutan-2-yl)cyclohexa-1,3-diene?
The canonical SMILES for 1,2-dimethoxy-4-(3-methylbutan-2-yl)cyclohexa-1,3-diene is COC1=C(OC)CCC(C(C)C(C)C)=C1.
What is the InChIKey of 1,2-dimethoxy-4-(3-methylbutan-2-yl)cyclohexa-1,3-diene?
The InChIKey is HSSJDOMUYGEODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-9(2)10(3)11-6-7-12(14-4)13(8-11)15-5/h8-10H,6-7H2,1-5H3.
What are the key properties of 1,2-dimethoxy-4-(3-methylbutan-2-yl)cyclohexa-1,3-diene?
1,2-dimethoxy-4-(3-methylbutan-2-yl)cyclohexa-1,3-diene has a molecular weight of 210.32 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-4-(3-methylbutan-2-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 154974151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).