3-dodecyl-4-hydroxy-8-methylnaphthalene-1,2-dione

C23H32O3 — CID 21325238

IUPAC3-dodecyl-4-hydroxy-8-methylnaphthalene-1,2-dione
SMILESCCCCCCCCCCCCC1=C(O)c2cccc(C)c2C(=O)C1=O
InChIInChI=1S/C23H32O3/c1-3-4-5-6-7-8-9-10-11-12-15-19-21(24)18-16-13-14-17(2)20(18)23(26)22(19)25/h13-14,16,24H,3-12,15H2,1-2H3
InChIKeyBHPJSIUHCYDQFO-UHFFFAOYSA-N
MW356.51 g/mol
LogP6.34
Rot. Bonds11

About 3-dodecyl-4-hydroxy-8-methylnaphthalene-1,2-dione

3-dodecyl-4-hydroxy-8-methylnaphthalene-1,2-dione (PubChem CID 21325238) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is 3-dodecyl-4-hydroxy-8-methylnaphthalene-1,2-dione.

Molecular Properties

Compound Name3-dodecyl-4-hydroxy-8-methylnaphthalene-1,2-dione
PubChem CID21325238
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name3-dodecyl-4-hydroxy-8-methylnaphthalene-1,2-dione
SMILESCCCCCCCCCCCCC1=C(O)c2cccc(C)c2C(=O)C1=O
InChIInChI=1S/C23H32O3/c1-3-4-5-6-7-8-9-10-11-12-15-19-21(24)18-16-13-14-17(2)20(18)23(26)22(19)25/h13-14,16,24H,3-12,15H2,1-2H3
InChIKeyBHPJSIUHCYDQFO-UHFFFAOYSA-N
XLogP6.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-6-octylquinoline-7,8-dione
CID 608651
2-bromo-3-heptyl-5-hydroxynaphthalene-1,4-dione
CID 3829519
2-hexyl-3-methylphenol
CID 28322
2,3-dibutylinden-1-one
CID 10657817
2,5-dihydroxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione
CID 118733905
1-hydroxy-5-methylanthracene-9,10-dione
CID 10490094
(8-chloro-3-dodecyl-1,4-dioxonaphthalen-2-yl) acetate
CID 21325243
2-methyl-6-undecylphenol
CID 174998801
4,8-dihydroxy-3-(2-oxopropyl)naphthalene-1,2-dione
CID 14378524
1-decylanthracene-9,10-dione
CID 139845419
1-dodecylanthracene-9,10-dione
CID 67664417
3-methyl-2-tetracosylbenzenesulfonic acid
CID 139807839

Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-4-hydroxy-8-methylnaphthalene-1,2-dione?
The IUPAC name of 3-dodecyl-4-hydroxy-8-methylnaphthalene-1,2-dione (CID 21325238) is 3-dodecyl-4-hydroxy-8-methylnaphthalene-1,2-dione.
What is the SMILES notation for 3-dodecyl-4-hydroxy-8-methylnaphthalene-1,2-dione?
The canonical SMILES for 3-dodecyl-4-hydroxy-8-methylnaphthalene-1,2-dione is CCCCCCCCCCCCC1=C(O)c2cccc(C)c2C(=O)C1=O.
What is the InChIKey of 3-dodecyl-4-hydroxy-8-methylnaphthalene-1,2-dione?
The InChIKey is BHPJSIUHCYDQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O3/c1-3-4-5-6-7-8-9-10-11-12-15-19-21(24)18-16-13-14-17(2)20(18)23(26)22(19)25/h13-14,16,24H,3-12,15H2,1-2H3.
What are the key properties of 3-dodecyl-4-hydroxy-8-methylnaphthalene-1,2-dione?
3-dodecyl-4-hydroxy-8-methylnaphthalene-1,2-dione has a molecular weight of 356.51 g/mol, XLogP of 6.34, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-4-hydroxy-8-methylnaphthalene-1,2-dione is sourced from PubChem (CID 21325238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).