1-[5-(1-ethoxy-3-methylbutyl)-2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]ethanone

C21H32O5 — CID 100943939

IUPAC1-[5-(1-ethoxy-3-methylbutyl)-2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]ethanone
SMILESCCOC(CC(C)C)c1c(O)c(CC=C(C)C)c(O)c(C(C)=O)c1OC
InChIInChI=1S/C21H32O5/c1-8-26-16(11-13(4)5)18-20(24)15(10-9-12(2)3)19(23)17(14(6)22)21(18)25-7/h9,13,16,23-24H,8,10-11H2,1-7H3
InChIKeyJZJAUZDXYVTXQG-UHFFFAOYSA-N
MW364.48 g/mol
LogP4.94
Rot. Bonds9

About 1-[5-(1-ethoxy-3-methylbutyl)-2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]ethanone

1-[5-(1-ethoxy-3-methylbutyl)-2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]ethanone (PubChem CID 100943939) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 1-[5-(1-ethoxy-3-methylbutyl)-2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-(1-ethoxy-3-methylbutyl)-2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]ethanone
PubChem CID100943939
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name1-[5-(1-ethoxy-3-methylbutyl)-2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]ethanone
SMILESCCOC(CC(C)C)c1c(O)c(CC=C(C)C)c(O)c(C(C)=O)c1OC
InChIInChI=1S/C21H32O5/c1-8-26-16(11-13(4)5)18-20(24)15(10-9-12(2)3)19(23)17(14(6)22)21(18)25-7/h9,13,16,23-24H,8,10-11H2,1-7H3
InChIKeyJZJAUZDXYVTXQG-UHFFFAOYSA-N
XLogP4.94
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[5-(1-ethoxy-3-methylbutyl)-2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]ethanone 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-[5-(1-ethoxy-3-methylbutyl)-2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]ethanone?
The IUPAC name of 1-[5-(1-ethoxy-3-methylbutyl)-2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]ethanone (CID 100943939) is 1-[5-(1-ethoxy-3-methylbutyl)-2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]ethanone.
What is the SMILES notation for 1-[5-(1-ethoxy-3-methylbutyl)-2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]ethanone?
The canonical SMILES for 1-[5-(1-ethoxy-3-methylbutyl)-2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]ethanone is CCOC(CC(C)C)c1c(O)c(CC=C(C)C)c(O)c(C(C)=O)c1OC.
What is the InChIKey of 1-[5-(1-ethoxy-3-methylbutyl)-2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]ethanone?
The InChIKey is JZJAUZDXYVTXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-8-26-16(11-13(4)5)18-20(24)15(10-9-12(2)3)19(23)17(14(6)22)21(18)25-7/h9,13,16,23-24H,8,10-11H2,1-7H3.
What are the key properties of 1-[5-(1-ethoxy-3-methylbutyl)-2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]ethanone?
1-[5-(1-ethoxy-3-methylbutyl)-2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]ethanone has a molecular weight of 364.48 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-ethoxy-3-methylbutyl)-2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]ethanone is sourced from PubChem (CID 100943939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).