5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phosphoric acid

C16H19O9P — CID 174804181

About 5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phosphoric acid

5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phosphoric acid (PubChem CID 174804181) has the molecular formula C16H19O9P and a molecular weight of 386.29 g/mol. Its IUPAC name is 5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phosphoric acid.

Molecular Properties

• Compound Name: 5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phosphoric acid
• PubChem CID: 174804181
• Molecular Formula: C16H19O9P
• Molecular Weight: 386.29 g/mol
• Exact Mass: 386.08
• IUPAC Name: 5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phosphoric acid
• SMILES: CC(C)=CCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O.O=P(O)(O)O
• InChI: InChI=1S/C16H16O5.H3O4P/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21;1-5(2,3)4/h3,5-7,10,17-19H,4H2,1-2H3;(H3,1,2,3,4)
• InChIKey: FGCGUCGMKCBUCC-UHFFFAOYSA-N
• XLogP: 1.19
• TPSA: 172.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.29
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phosphoric acid?

The IUPAC name of 5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phosphoric acid (CID 174804181) is 5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phosphoric acid.

What is the SMILES notation for 5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phosphoric acid?

The canonical SMILES for 5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phosphoric acid is CC(C)=CCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O.O=P(O)(O)O.

What is the InChIKey of 5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phosphoric acid?

The InChIKey is FGCGUCGMKCBUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5.H3O4P/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21;1-5(2,3)4/h3,5-7,10,17-19H,4H2,1-2H3;(H3,1,2,3,4).

What are the key properties of 5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phosphoric acid?

5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phosphoric acid has a molecular weight of 386.29 g/mol, XLogP of 1.19, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione;phosphoric acid is sourced from PubChem (CID 174804181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).