2-butyl-3,6-dimethylnaphthalene-1,4-dione

C16H18O2 — CID 10444415

IUPAC2-butyl-3,6-dimethylnaphthalene-1,4-dione
SMILESCCCCC1=C(C)C(=O)c2cc(C)ccc2C1=O
InChIInChI=1S/C16H18O2/c1-4-5-6-12-11(3)15(17)14-9-10(2)7-8-13(14)16(12)18/h7-9H,4-6H2,1-3H3
InChIKeyLQHWCRCIPTXODB-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.88
Rot. Bonds3

About 2-butyl-3,6-dimethylnaphthalene-1,4-dione

2-butyl-3,6-dimethylnaphthalene-1,4-dione (PubChem CID 10444415) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-butyl-3,6-dimethylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-butyl-3,6-dimethylnaphthalene-1,4-dione
PubChem CID10444415
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name2-butyl-3,6-dimethylnaphthalene-1,4-dione
SMILESCCCCC1=C(C)C(=O)c2cc(C)ccc2C1=O
InChIInChI=1S/C16H18O2/c1-4-5-6-12-11(3)15(17)14-9-10(2)7-8-13(14)16(12)18/h7-9H,4-6H2,1-3H3
InChIKeyLQHWCRCIPTXODB-UHFFFAOYSA-N
XLogP3.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-3,6,7-trimethylnaphthalene-1,4-dione
CID 66728219
3-butyl-6-methyl-2-phenylnaphthalene-1,4-dione
CID 10638224
3-butyl-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1,4-dione
CID 101108078
3-chloro-6-methyl-2-propylnaphthalene-1,4-dione
CID 19872865
2-[(3-butyl-1,4-dioxonaphthalen-2-yl)methyl]-3-methylnaphthalene-1,4-dione
CID 122393317
2-methyl-3-propylnaphthalene-1,4-dione
CID 12765187
2-methyl-7-propylanthracene-9,10-dione
CID 118026365
3-(3,7-dimethyl-1,4-dioxonaphthalen-2-yl)-2,6-dimethylnaphthalene-1,4-dione
CID 59053380
2,3-dibutylinden-1-one
CID 10657817
3-[6-butyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-5,8-dioxonaphthalen-2-yl]propanoic acid
CID 144562615
6-hydroxy-2-methyl-3-[(4-methylphenyl)methyl]naphthalene-1,4-dione;6-hydroxy-3-methyl-2-[(4-methylphenyl)methyl]naphthalene-1,4-dione
CID 158085902
2-methyl-3-propylinden-1-one
CID 10465047

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3,6-dimethylnaphthalene-1,4-dione?
The IUPAC name of 2-butyl-3,6-dimethylnaphthalene-1,4-dione (CID 10444415) is 2-butyl-3,6-dimethylnaphthalene-1,4-dione.
What is the SMILES notation for 2-butyl-3,6-dimethylnaphthalene-1,4-dione?
The canonical SMILES for 2-butyl-3,6-dimethylnaphthalene-1,4-dione is CCCCC1=C(C)C(=O)c2cc(C)ccc2C1=O.
What is the InChIKey of 2-butyl-3,6-dimethylnaphthalene-1,4-dione?
The InChIKey is LQHWCRCIPTXODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c1-4-5-6-12-11(3)15(17)14-9-10(2)7-8-13(14)16(12)18/h7-9H,4-6H2,1-3H3.
What are the key properties of 2-butyl-3,6-dimethylnaphthalene-1,4-dione?
2-butyl-3,6-dimethylnaphthalene-1,4-dione has a molecular weight of 242.32 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3,6-dimethylnaphthalene-1,4-dione is sourced from PubChem (CID 10444415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).