3-ethyl-5-hydroxy-2,6,7-trimethoxynaphthalene-1,4-dione

C15H16O6 — CID 11119876

IUPAC3-ethyl-5-hydroxy-2,6,7-trimethoxynaphthalene-1,4-dione
SMILESCCC1=C(OC)C(=O)c2cc(OC)c(OC)c(O)c2C1=O
InChIInChI=1S/C15H16O6/c1-5-7-11(16)10-8(12(17)14(7)20-3)6-9(19-2)15(21-4)13(10)18/h6,18H,5H2,1-4H3
InChIKeyUAGRZTOQRLUIEG-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.10
Rot. Bonds4

About 3-ethyl-5-hydroxy-2,6,7-trimethoxynaphthalene-1,4-dione

3-ethyl-5-hydroxy-2,6,7-trimethoxynaphthalene-1,4-dione (PubChem CID 11119876) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is 3-ethyl-5-hydroxy-2,6,7-trimethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name3-ethyl-5-hydroxy-2,6,7-trimethoxynaphthalene-1,4-dione
PubChem CID11119876
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Name3-ethyl-5-hydroxy-2,6,7-trimethoxynaphthalene-1,4-dione
SMILESCCC1=C(OC)C(=O)c2cc(OC)c(OC)c(O)c2C1=O
InChIInChI=1S/C15H16O6/c1-5-7-11(16)10-8(12(17)14(7)20-3)6-9(19-2)15(21-4)13(10)18/h6,18H,5H2,1-4H3
InChIKeyUAGRZTOQRLUIEG-UHFFFAOYSA-N
XLogP2.10
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

4,5-dihydroxy-6,7-dimethoxy-3-(3-oxohexyl)naphthalene-1,2-dione
CID 10991655
2-ethyl-3,5,6,8-tetramethoxy-7-methylnaphthalene-1,4-dione
CID 11638335
2,3-diethyl-5,7-dimethoxynaphthalene-1,4-dione
CID 101063620
2-hydroxy-1,3,7-trimethoxy-6-methylanthracene-9,10-dione
CID 163080913
2-ethyl-3,6-dimethoxynaphthalene-1,4-dione
CID 19873115
6-(hydroxymethyl)-2,5,8-trimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione
CID 15082047
8-hydroxy-5-[4-hydroxy-2,6-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-yl]-2,6-dimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione
CID 164619101
6-ethyl-5-hydroxy-2,7-dimethoxynaphthalene-1,4-dione
CID 15061180
2,8-dihydroxy-1,7-dimethoxy-3-methylanthracene-9,10-dione
CID 122196300
2-bromo-6-ethyl-3,4-dimethoxyphenol
CID 84710445
8-hydroxy-3-(2-hydroxypentyl)-6,7-dimethoxy-3,4-dihydroisochromen-1-one
CID 73088469
1-amino-3-ethoxy-4-hydroxy-2-methoxyanthracene-9,10-dione
CID 70603510

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-hydroxy-2,6,7-trimethoxynaphthalene-1,4-dione?
The IUPAC name of 3-ethyl-5-hydroxy-2,6,7-trimethoxynaphthalene-1,4-dione (CID 11119876) is 3-ethyl-5-hydroxy-2,6,7-trimethoxynaphthalene-1,4-dione.
What is the SMILES notation for 3-ethyl-5-hydroxy-2,6,7-trimethoxynaphthalene-1,4-dione?
The canonical SMILES for 3-ethyl-5-hydroxy-2,6,7-trimethoxynaphthalene-1,4-dione is CCC1=C(OC)C(=O)c2cc(OC)c(OC)c(O)c2C1=O.
What is the InChIKey of 3-ethyl-5-hydroxy-2,6,7-trimethoxynaphthalene-1,4-dione?
The InChIKey is UAGRZTOQRLUIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O6/c1-5-7-11(16)10-8(12(17)14(7)20-3)6-9(19-2)15(21-4)13(10)18/h6,18H,5H2,1-4H3.
What are the key properties of 3-ethyl-5-hydroxy-2,6,7-trimethoxynaphthalene-1,4-dione?
3-ethyl-5-hydroxy-2,6,7-trimethoxynaphthalene-1,4-dione has a molecular weight of 292.29 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-hydroxy-2,6,7-trimethoxynaphthalene-1,4-dione is sourced from PubChem (CID 11119876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).