3-(dimethoxymethyl)-4-hydroxynaphthalene-1,2-dione

C13H12O5 — CID 67876140

IUPAC3-(dimethoxymethyl)-4-hydroxynaphthalene-1,2-dione
SMILESCOC(OC)C1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C13H12O5/c1-17-13(18-2)9-10(14)7-5-3-4-6-8(7)11(15)12(9)16/h3-6,13-14H,1-2H3
InChIKeyZUBYTLCEOJZQEF-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.34
Rot. Bonds3

About 3-(dimethoxymethyl)-4-hydroxynaphthalene-1,2-dione

3-(dimethoxymethyl)-4-hydroxynaphthalene-1,2-dione (PubChem CID 67876140) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is 3-(dimethoxymethyl)-4-hydroxynaphthalene-1,2-dione.

Molecular Properties

Compound Name3-(dimethoxymethyl)-4-hydroxynaphthalene-1,2-dione
PubChem CID67876140
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name3-(dimethoxymethyl)-4-hydroxynaphthalene-1,2-dione
SMILESCOC(OC)C1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C13H12O5/c1-17-13(18-2)9-10(14)7-5-3-4-6-8(7)11(15)12(9)16/h3-6,13-14H,1-2H3
InChIKeyZUBYTLCEOJZQEF-UHFFFAOYSA-N
XLogP1.34
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Npc216413
CID 3884
2-Dodecyl-3-hydroxy-1,4-naphthoquinone
CID 14672776
Phthiocol
CID 10221
2-Hydroxy-3-(2-methyl-1-propenyl)-1,4-naphthoquinone
CID 231114
Hydrolapachol
CID 76864
Q 29 2-Hydroxy-3-isobutyl-1,4-naphthoquinone
CID 231089
6-(1-Hydroxy-3,4-dioxonaphthalen-2-yl)hexanoic acid
CID 139594552
4-(1-Hydroxy-3,4-dioxonaphthalen-2-yl)butanoic acid
CID 139596559
ethyl (3Z)-1-hydroxy-3-(4-methylbenzylidene)-4-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 54684448
3-Decyl-4-hydroxynaphthalene-1,2-dione
CID 233215
1,4-Naphthalenedione, 2-ethyl-3-hydroxy-
CID 94401
1,4-Naphthoquinone, 2-hydroxy-3-propenyl-
CID 5376097

Frequently Asked Questions

What is the IUPAC name of 3-(dimethoxymethyl)-4-hydroxynaphthalene-1,2-dione?
The IUPAC name of 3-(dimethoxymethyl)-4-hydroxynaphthalene-1,2-dione (CID 67876140) is 3-(dimethoxymethyl)-4-hydroxynaphthalene-1,2-dione.
What is the SMILES notation for 3-(dimethoxymethyl)-4-hydroxynaphthalene-1,2-dione?
The canonical SMILES for 3-(dimethoxymethyl)-4-hydroxynaphthalene-1,2-dione is COC(OC)C1=C(O)c2ccccc2C(=O)C1=O.
What is the InChIKey of 3-(dimethoxymethyl)-4-hydroxynaphthalene-1,2-dione?
The InChIKey is ZUBYTLCEOJZQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-17-13(18-2)9-10(14)7-5-3-4-6-8(7)11(15)12(9)16/h3-6,13-14H,1-2H3.
What are the key properties of 3-(dimethoxymethyl)-4-hydroxynaphthalene-1,2-dione?
3-(dimethoxymethyl)-4-hydroxynaphthalene-1,2-dione has a molecular weight of 248.23 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethoxymethyl)-4-hydroxynaphthalene-1,2-dione is sourced from PubChem (CID 67876140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).