3-(ethoxymethyl)-1,5,6,6-tetramethoxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene

C18H30O5 — CID 173064483

IUPAC3-(ethoxymethyl)-1,5,6,6-tetramethoxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene
SMILESCCOCC1=CC(CC=C(C)C)(OC)C(OC)(OC)C(OC)=C1
InChIInChI=1S/C18H30O5/c1-8-23-13-15-11-16(19-4)18(21-6,22-7)17(12-15,20-5)10-9-14(2)3/h9,11-12H,8,10,13H2,1-7H3
InChIKeyRRNDHUHPKOJLEK-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.22
Rot. Bonds9

About 3-(ethoxymethyl)-1,5,6,6-tetramethoxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene

3-(ethoxymethyl)-1,5,6,6-tetramethoxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene (PubChem CID 173064483) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is 3-(ethoxymethyl)-1,5,6,6-tetramethoxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name3-(ethoxymethyl)-1,5,6,6-tetramethoxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene
PubChem CID173064483
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name3-(ethoxymethyl)-1,5,6,6-tetramethoxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene
SMILESCCOCC1=CC(CC=C(C)C)(OC)C(OC)(OC)C(OC)=C1
InChIInChI=1S/C18H30O5/c1-8-23-13-15-11-16(19-4)18(21-6,22-7)17(12-15,20-5)10-9-14(2)3/h9,11-12H,8,10,13H2,1-7H3
InChIKeyRRNDHUHPKOJLEK-UHFFFAOYSA-N
XLogP3.22
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(ethoxymethyl)-1,5,6,6-tetramethoxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene 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 3-(ethoxymethyl)-1,5,6,6-tetramethoxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene?
The IUPAC name of 3-(ethoxymethyl)-1,5,6,6-tetramethoxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene (CID 173064483) is 3-(ethoxymethyl)-1,5,6,6-tetramethoxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene.
What is the SMILES notation for 3-(ethoxymethyl)-1,5,6,6-tetramethoxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene?
The canonical SMILES for 3-(ethoxymethyl)-1,5,6,6-tetramethoxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene is CCOCC1=CC(CC=C(C)C)(OC)C(OC)(OC)C(OC)=C1.
What is the InChIKey of 3-(ethoxymethyl)-1,5,6,6-tetramethoxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene?
The InChIKey is RRNDHUHPKOJLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-8-23-13-15-11-16(19-4)18(21-6,22-7)17(12-15,20-5)10-9-14(2)3/h9,11-12H,8,10,13H2,1-7H3.
What are the key properties of 3-(ethoxymethyl)-1,5,6,6-tetramethoxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene?
3-(ethoxymethyl)-1,5,6,6-tetramethoxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene has a molecular weight of 326.43 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethyl)-1,5,6,6-tetramethoxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene is sourced from PubChem (CID 173064483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).