4-(2-methoxyethoxy)-1,7-dimethylcyclohepta-1,3,5-triene

C12H18O2 — CID 90755112

IUPAC4-(2-methoxyethoxy)-1,7-dimethylcyclohepta-1,3,5-triene
SMILESCOCCOC1=CC=C(C)C(C)C=C1
InChIInChI=1S/C12H18O2/c1-10-4-6-12(7-5-11(10)2)14-9-8-13-3/h4-7,10H,8-9H2,1-3H3
InChIKeyXNQHAMALVWXMEA-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.69
Rot. Bonds4

About 4-(2-methoxyethoxy)-1,7-dimethylcyclohepta-1,3,5-triene

4-(2-methoxyethoxy)-1,7-dimethylcyclohepta-1,3,5-triene (PubChem CID 90755112) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 4-(2-methoxyethoxy)-1,7-dimethylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name4-(2-methoxyethoxy)-1,7-dimethylcyclohepta-1,3,5-triene
PubChem CID90755112
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name4-(2-methoxyethoxy)-1,7-dimethylcyclohepta-1,3,5-triene
SMILESCOCCOC1=CC=C(C)C(C)C=C1
InChIInChI=1S/C12H18O2/c1-10-4-6-12(7-5-11(10)2)14-9-8-13-3/h4-7,10H,8-9H2,1-3H3
InChIKeyXNQHAMALVWXMEA-UHFFFAOYSA-N
XLogP2.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethoxy)-1,7-dimethylcyclohepta-1,3,5-triene?
The IUPAC name of 4-(2-methoxyethoxy)-1,7-dimethylcyclohepta-1,3,5-triene (CID 90755112) is 4-(2-methoxyethoxy)-1,7-dimethylcyclohepta-1,3,5-triene.
What is the SMILES notation for 4-(2-methoxyethoxy)-1,7-dimethylcyclohepta-1,3,5-triene?
The canonical SMILES for 4-(2-methoxyethoxy)-1,7-dimethylcyclohepta-1,3,5-triene is COCCOC1=CC=C(C)C(C)C=C1.
What is the InChIKey of 4-(2-methoxyethoxy)-1,7-dimethylcyclohepta-1,3,5-triene?
The InChIKey is XNQHAMALVWXMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-10-4-6-12(7-5-11(10)2)14-9-8-13-3/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 4-(2-methoxyethoxy)-1,7-dimethylcyclohepta-1,3,5-triene?
4-(2-methoxyethoxy)-1,7-dimethylcyclohepta-1,3,5-triene has a molecular weight of 194.27 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethoxy)-1,7-dimethylcyclohepta-1,3,5-triene is sourced from PubChem (CID 90755112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).