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

C17H20O3 — CID 19873044

IUPAC2-hexyl-3-methoxynaphthalene-1,4-dione
SMILESCCCCCCC1=C(OC)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H20O3/c1-3-4-5-6-11-14-15(18)12-9-7-8-10-13(12)16(19)17(14)20-2/h7-10H,3-6,11H2,1-2H3
InChIKeyINJNHRDEIJDOMK-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.94
Rot. Bonds6

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

2-hexyl-3-methoxynaphthalene-1,4-dione (PubChem CID 19873044) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-hexyl-3-methoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-hexyl-3-methoxynaphthalene-1,4-dione
PubChem CID19873044
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name2-hexyl-3-methoxynaphthalene-1,4-dione
SMILESCCCCCCC1=C(OC)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H20O3/c1-3-4-5-6-11-14-15(18)12-9-7-8-10-13(12)16(19)17(14)20-2/h7-10H,3-6,11H2,1-2H3
InChIKeyINJNHRDEIJDOMK-UHFFFAOYSA-N
XLogP3.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.94
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-hexyl-3-methoxynaphthalene-1,4-dione?
The IUPAC name of 2-hexyl-3-methoxynaphthalene-1,4-dione (CID 19873044) is 2-hexyl-3-methoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-hexyl-3-methoxynaphthalene-1,4-dione?
The canonical SMILES for 2-hexyl-3-methoxynaphthalene-1,4-dione is CCCCCCC1=C(OC)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-hexyl-3-methoxynaphthalene-1,4-dione?
The InChIKey is INJNHRDEIJDOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-3-4-5-6-11-14-15(18)12-9-7-8-10-13(12)16(19)17(14)20-2/h7-10H,3-6,11H2,1-2H3.
What are the key properties of 2-hexyl-3-methoxynaphthalene-1,4-dione?
2-hexyl-3-methoxynaphthalene-1,4-dione has a molecular weight of 272.34 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-3-methoxynaphthalene-1,4-dione is sourced from PubChem (CID 19873044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).