6-ethyl-5-hydroxy-2,7-dimethoxynaphthalene-1,4-dione

C14H14O5 — CID 15061180

IUPAC6-ethyl-5-hydroxy-2,7-dimethoxynaphthalene-1,4-dione
SMILESCCc1c(OC)cc2c(c1O)C(=O)C=C(OC)C2=O
InChIInChI=1S/C14H14O5/c1-4-7-10(18-2)5-8-12(14(7)17)9(15)6-11(19-3)13(8)16/h5-6,17H,4H2,1-3H3
InChIKeyKRSHMRFACGPISX-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.87
Rot. Bonds3

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

6-ethyl-5-hydroxy-2,7-dimethoxynaphthalene-1,4-dione (PubChem CID 15061180) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is 6-ethyl-5-hydroxy-2,7-dimethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name6-ethyl-5-hydroxy-2,7-dimethoxynaphthalene-1,4-dione
PubChem CID15061180
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name6-ethyl-5-hydroxy-2,7-dimethoxynaphthalene-1,4-dione
SMILESCCc1c(OC)cc2c(c1O)C(=O)C=C(OC)C2=O
InChIInChI=1S/C14H14O5/c1-4-7-10(18-2)5-8-12(14(7)17)9(15)6-11(19-3)13(8)16/h5-6,17H,4H2,1-3H3
InChIKeyKRSHMRFACGPISX-UHFFFAOYSA-N
XLogP1.87
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-hydroxy-2,7-dimethoxynaphthalene-1,4-dione?
The IUPAC name of 6-ethyl-5-hydroxy-2,7-dimethoxynaphthalene-1,4-dione (CID 15061180) is 6-ethyl-5-hydroxy-2,7-dimethoxynaphthalene-1,4-dione.
What is the SMILES notation for 6-ethyl-5-hydroxy-2,7-dimethoxynaphthalene-1,4-dione?
The canonical SMILES for 6-ethyl-5-hydroxy-2,7-dimethoxynaphthalene-1,4-dione is CCc1c(OC)cc2c(c1O)C(=O)C=C(OC)C2=O.
What is the InChIKey of 6-ethyl-5-hydroxy-2,7-dimethoxynaphthalene-1,4-dione?
The InChIKey is KRSHMRFACGPISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c1-4-7-10(18-2)5-8-12(14(7)17)9(15)6-11(19-3)13(8)16/h5-6,17H,4H2,1-3H3.
What are the key properties of 6-ethyl-5-hydroxy-2,7-dimethoxynaphthalene-1,4-dione?
6-ethyl-5-hydroxy-2,7-dimethoxynaphthalene-1,4-dione has a molecular weight of 262.26 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-hydroxy-2,7-dimethoxynaphthalene-1,4-dione is sourced from PubChem (CID 15061180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).