2-decyl-3-methoxynaphthalene-1,4-dione

C21H28O3 — CID 72792957

IUPAC2-decyl-3-methoxynaphthalene-1,4-dione
SMILESCCCCCCCCCCC1=C(OC)C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H28O3/c1-3-4-5-6-7-8-9-10-15-18-19(22)16-13-11-12-14-17(16)20(23)21(18)24-2/h11-14H,3-10,15H2,1-2H3
InChIKeyLRUAHPHQTWOPDE-UHFFFAOYSA-N
MW328.45 g/mol
LogP5.50
Rot. Bonds10

About 2-decyl-3-methoxynaphthalene-1,4-dione

2-decyl-3-methoxynaphthalene-1,4-dione (PubChem CID 72792957) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 2-decyl-3-methoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-decyl-3-methoxynaphthalene-1,4-dione
PubChem CID72792957
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name2-decyl-3-methoxynaphthalene-1,4-dione
SMILESCCCCCCCCCCC1=C(OC)C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H28O3/c1-3-4-5-6-7-8-9-10-15-18-19(22)16-13-11-12-14-17(16)20(23)21(18)24-2/h11-14H,3-10,15H2,1-2H3
InChIKeyLRUAHPHQTWOPDE-UHFFFAOYSA-N
XLogP5.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-decyl-3-methoxynaphthalene-1,4-dione?
The IUPAC name of 2-decyl-3-methoxynaphthalene-1,4-dione (CID 72792957) is 2-decyl-3-methoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-decyl-3-methoxynaphthalene-1,4-dione?
The canonical SMILES for 2-decyl-3-methoxynaphthalene-1,4-dione is CCCCCCCCCCC1=C(OC)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-decyl-3-methoxynaphthalene-1,4-dione?
The InChIKey is LRUAHPHQTWOPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3/c1-3-4-5-6-7-8-9-10-15-18-19(22)16-13-11-12-14-17(16)20(23)21(18)24-2/h11-14H,3-10,15H2,1-2H3.
What are the key properties of 2-decyl-3-methoxynaphthalene-1,4-dione?
2-decyl-3-methoxynaphthalene-1,4-dione has a molecular weight of 328.45 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-3-methoxynaphthalene-1,4-dione is sourced from PubChem (CID 72792957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).