1-ethoxy-2-methoxyethane;4-methylcyclohepta-1,3,6-trien-1-ol

C13H22O3 — CID 143041041

IUPAC1-ethoxy-2-methoxyethane;4-methylcyclohepta-1,3,6-trien-1-ol
SMILESCC1=CC=C(O)C=CC1.CCOCCOC
InChIInChI=1S/C8H10O.C5H12O2/c1-7-3-2-4-8(9)6-5-7;1-3-7-5-4-6-2/h2,4-6,9H,3H2,1H3;3-5H2,1-2H3
InChIKeyAANNSIPUZUWNHT-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.00
Rot. Bonds4

About 1-ethoxy-2-methoxyethane;4-methylcyclohepta-1,3,6-trien-1-ol

1-ethoxy-2-methoxyethane;4-methylcyclohepta-1,3,6-trien-1-ol (PubChem CID 143041041) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-ethoxy-2-methoxyethane;4-methylcyclohepta-1,3,6-trien-1-ol.

Molecular Properties

Compound Name1-ethoxy-2-methoxyethane;4-methylcyclohepta-1,3,6-trien-1-ol
PubChem CID143041041
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name1-ethoxy-2-methoxyethane;4-methylcyclohepta-1,3,6-trien-1-ol
SMILESCC1=CC=C(O)C=CC1.CCOCCOC
InChIInChI=1S/C8H10O.C5H12O2/c1-7-3-2-4-8(9)6-5-7;1-3-7-5-4-6-2/h2,4-6,9H,3H2,1H3;3-5H2,1-2H3
InChIKeyAANNSIPUZUWNHT-UHFFFAOYSA-N
XLogP3.00
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-ethoxy-2-methoxyethane;4-methylcyclohepta-1,3,6-trien-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 1-ethoxy-2-methoxyethane;4-methylcyclohepta-1,3,6-trien-1-ol?
The IUPAC name of 1-ethoxy-2-methoxyethane;4-methylcyclohepta-1,3,6-trien-1-ol (CID 143041041) is 1-ethoxy-2-methoxyethane;4-methylcyclohepta-1,3,6-trien-1-ol.
What is the SMILES notation for 1-ethoxy-2-methoxyethane;4-methylcyclohepta-1,3,6-trien-1-ol?
The canonical SMILES for 1-ethoxy-2-methoxyethane;4-methylcyclohepta-1,3,6-trien-1-ol is CC1=CC=C(O)C=CC1.CCOCCOC.
What is the InChIKey of 1-ethoxy-2-methoxyethane;4-methylcyclohepta-1,3,6-trien-1-ol?
The InChIKey is AANNSIPUZUWNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O.C5H12O2/c1-7-3-2-4-8(9)6-5-7;1-3-7-5-4-6-2/h2,4-6,9H,3H2,1H3;3-5H2,1-2H3.
What are the key properties of 1-ethoxy-2-methoxyethane;4-methylcyclohepta-1,3,6-trien-1-ol?
1-ethoxy-2-methoxyethane;4-methylcyclohepta-1,3,6-trien-1-ol has a molecular weight of 226.32 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-methoxyethane;4-methylcyclohepta-1,3,6-trien-1-ol is sourced from PubChem (CID 143041041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).