3-dodecyl-4-hydroxynaphthalene-1,2-dione

C22H30O3 — CID 14672776

IUPAC3-dodecyl-4-hydroxynaphthalene-1,2-dione
SMILESCCCCCCCCCCCCC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-16-19-20(23)17-14-12-13-15-18(17)21(24)22(19)25/h12-15,23H,2-11,16H2,1H3
InChIKeyACDHBFFJCFHSMB-UHFFFAOYSA-N
MW342.48 g/mol
LogP6.03
Rot. Bonds11

About 3-dodecyl-4-hydroxynaphthalene-1,2-dione

3-dodecyl-4-hydroxynaphthalene-1,2-dione (PubChem CID 14672776) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is 3-dodecyl-4-hydroxynaphthalene-1,2-dione.

Molecular Properties

Compound Name3-dodecyl-4-hydroxynaphthalene-1,2-dione
PubChem CID14672776
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name3-dodecyl-4-hydroxynaphthalene-1,2-dione
SMILESCCCCCCCCCCCCC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-16-19-20(23)17-14-12-13-15-18(17)21(24)22(19)25/h12-15,23H,2-11,16H2,1H3
InChIKeyACDHBFFJCFHSMB-UHFFFAOYSA-N
XLogP6.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 56.03
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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Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-4-hydroxynaphthalene-1,2-dione?
The IUPAC name of 3-dodecyl-4-hydroxynaphthalene-1,2-dione (CID 14672776) is 3-dodecyl-4-hydroxynaphthalene-1,2-dione.
What is the SMILES notation for 3-dodecyl-4-hydroxynaphthalene-1,2-dione?
The canonical SMILES for 3-dodecyl-4-hydroxynaphthalene-1,2-dione is CCCCCCCCCCCCC1=C(O)c2ccccc2C(=O)C1=O.
What is the InChIKey of 3-dodecyl-4-hydroxynaphthalene-1,2-dione?
The InChIKey is ACDHBFFJCFHSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-16-19-20(23)17-14-12-13-15-18(17)21(24)22(19)25/h12-15,23H,2-11,16H2,1H3.
What are the key properties of 3-dodecyl-4-hydroxynaphthalene-1,2-dione?
3-dodecyl-4-hydroxynaphthalene-1,2-dione has a molecular weight of 342.48 g/mol, XLogP of 6.03, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-4-hydroxynaphthalene-1,2-dione is sourced from PubChem (CID 14672776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).