3-(8-cyclohexyloctyl)-4-hydroxynaphthalene-1,2-dione

C24H32O3 — CID 26738

IUPAC3-(8-cyclohexyloctyl)-4-hydroxynaphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1CCCCCCCCC1CCCCC1
InChIInChI=1S/C24H32O3/c25-22-19-15-10-11-16-20(19)23(26)24(27)21(22)17-9-4-2-1-3-6-12-18-13-7-5-8-14-18/h10-11,15-16,18,25H,1-9,12-14,17H2
InChIKeyJJMFNXJCDGGBEV-UHFFFAOYSA-N
MW368.52 g/mol
LogP6.42
Rot. Bonds9

About 3-(8-cyclohexyloctyl)-4-hydroxynaphthalene-1,2-dione

3-(8-cyclohexyloctyl)-4-hydroxynaphthalene-1,2-dione (PubChem CID 26738) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is 3-(8-cyclohexyloctyl)-4-hydroxynaphthalene-1,2-dione.

Molecular Properties

Compound Name3-(8-cyclohexyloctyl)-4-hydroxynaphthalene-1,2-dione
PubChem CID26738
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name3-(8-cyclohexyloctyl)-4-hydroxynaphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1CCCCCCCCC1CCCCC1
InChIInChI=1S/C24H32O3/c25-22-19-15-10-11-16-20(19)23(26)24(27)21(22)17-9-4-2-1-3-6-12-18-13-7-5-8-14-18/h10-11,15-16,18,25H,1-9,12-14,17H2
InChIKeyJJMFNXJCDGGBEV-UHFFFAOYSA-N
XLogP6.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 56.42
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

2-Hydroxy-1,4-naphthoquinone
CID 6755
3-(4-(4-Chlorophenyl)cyclohexyl)-4-hydroxynaphthalene-1,2-dione
CID 74989
Benzoic acid, 2-((1,1'-biphenyl)-4-ylcarbonyl)-
CID 39302
Npc216413
CID 3884
2-Carboxy-gamma-oxobenzenebutanoic acid
CID 955
2-Chloro-3-hydroxy-1,4-naphthoquinone
CID 73711
2-Dodecyl-3-hydroxy-1,4-naphthoquinone
CID 14672776
2-Benzoylbenzoic Acid
CID 6813
3-Hydroxy-1H-phenalen-1-one
CID 139030
Buparvaquone
CID 71768
2-(2-Oxotetradecanoyl) benzoic acid
CID 139595618
Dichloroallyl lawsone
CID 277767

Frequently Asked Questions

What is the IUPAC name of 3-(8-cyclohexyloctyl)-4-hydroxynaphthalene-1,2-dione?
The IUPAC name of 3-(8-cyclohexyloctyl)-4-hydroxynaphthalene-1,2-dione (CID 26738) is 3-(8-cyclohexyloctyl)-4-hydroxynaphthalene-1,2-dione.
What is the SMILES notation for 3-(8-cyclohexyloctyl)-4-hydroxynaphthalene-1,2-dione?
The canonical SMILES for 3-(8-cyclohexyloctyl)-4-hydroxynaphthalene-1,2-dione is O=C1C(=O)c2ccccc2C(O)=C1CCCCCCCCC1CCCCC1.
What is the InChIKey of 3-(8-cyclohexyloctyl)-4-hydroxynaphthalene-1,2-dione?
The InChIKey is JJMFNXJCDGGBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O3/c25-22-19-15-10-11-16-20(19)23(26)24(27)21(22)17-9-4-2-1-3-6-12-18-13-7-5-8-14-18/h10-11,15-16,18,25H,1-9,12-14,17H2.
What are the key properties of 3-(8-cyclohexyloctyl)-4-hydroxynaphthalene-1,2-dione?
3-(8-cyclohexyloctyl)-4-hydroxynaphthalene-1,2-dione has a molecular weight of 368.52 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-cyclohexyloctyl)-4-hydroxynaphthalene-1,2-dione is sourced from PubChem (CID 26738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).