2-ethyl-3,6-dimethoxynaphthalene-1,4-dione

C14H14O4 — CID 19873115

IUPAC2-ethyl-3,6-dimethoxynaphthalene-1,4-dione
SMILESCCC1=C(OC)C(=O)c2cc(OC)ccc2C1=O
InChIInChI=1S/C14H14O4/c1-4-9-12(15)10-6-5-8(17-2)7-11(10)13(16)14(9)18-3/h5-7H,4H2,1-3H3
InChIKeySVKNNEIGJOPOMK-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.38
Rot. Bonds3

About 2-ethyl-3,6-dimethoxynaphthalene-1,4-dione

2-ethyl-3,6-dimethoxynaphthalene-1,4-dione (PubChem CID 19873115) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 2-ethyl-3,6-dimethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-ethyl-3,6-dimethoxynaphthalene-1,4-dione
PubChem CID19873115
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name2-ethyl-3,6-dimethoxynaphthalene-1,4-dione
SMILESCCC1=C(OC)C(=O)c2cc(OC)ccc2C1=O
InChIInChI=1S/C14H14O4/c1-4-9-12(15)10-6-5-8(17-2)7-11(10)13(16)14(9)18-3/h5-7H,4H2,1-3H3
InChIKeySVKNNEIGJOPOMK-UHFFFAOYSA-N
XLogP2.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-methoxyanthracene-9,10-dione
CID 138963377
2-ethyl-6-methoxynaphthalene-1,4-dione
CID 19872659
5-methoxy-2-[4-[4-(5-methoxy-1,3-dioxoinden-2-ylidene)cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]indene-1,3-dione
CID 171734451
6-methoxy-2,3-dimethylinden-1-one
CID 71441575
(2Z)-2-(hydroxymethylidene)-5-methoxyindene-1,3-dione
CID 23147999
2-methoxy-6-methylfluoren-9-one
CID 169198654
2,3-dibromo-6-methoxyinden-1-one
CID 170703221
1-hydroxy-7-methoxyanthracene-9,10-dione
CID 10515079
2,3-diethyl-5,7-dimethoxynaphthalene-1,4-dione
CID 101063620
3-amino-5-methoxy-2-(pyridin-3-ylmethyl)inden-1-one
CID 10563688
2-(2-hydroxyethyl)-3-methoxynaphthalene-1,4-dione
CID 10198526
2-(2,5-dimethoxyphenyl)-7-methoxycyclohepta-2,4,6-trien-1-one
CID 617857

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3,6-dimethoxynaphthalene-1,4-dione?
The IUPAC name of 2-ethyl-3,6-dimethoxynaphthalene-1,4-dione (CID 19873115) is 2-ethyl-3,6-dimethoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-ethyl-3,6-dimethoxynaphthalene-1,4-dione?
The canonical SMILES for 2-ethyl-3,6-dimethoxynaphthalene-1,4-dione is CCC1=C(OC)C(=O)c2cc(OC)ccc2C1=O.
What is the InChIKey of 2-ethyl-3,6-dimethoxynaphthalene-1,4-dione?
The InChIKey is SVKNNEIGJOPOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-4-9-12(15)10-6-5-8(17-2)7-11(10)13(16)14(9)18-3/h5-7H,4H2,1-3H3.
What are the key properties of 2-ethyl-3,6-dimethoxynaphthalene-1,4-dione?
2-ethyl-3,6-dimethoxynaphthalene-1,4-dione has a molecular weight of 246.26 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,6-dimethoxynaphthalene-1,4-dione is sourced from PubChem (CID 19873115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).