6-(1-hydroxy-3,4-dioxonaphthalen-2-yl)hexanoic acid

C16H16O5 — CID 139594552

IUPAC6-(1-hydroxy-3,4-dioxonaphthalen-2-yl)hexanoic acid
SMILESO=C(O)CCCCCC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C16H16O5/c17-13(18)9-3-1-2-8-12-14(19)10-6-4-5-7-11(10)15(20)16(12)21/h4-7,19H,1-3,8-9H2,(H,17,18)
InChIKeyFDSAPUNBKBESAH-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.76
Rot. Bonds6

About 6-(1-hydroxy-3,4-dioxonaphthalen-2-yl)hexanoic acid

6-(1-hydroxy-3,4-dioxonaphthalen-2-yl)hexanoic acid (PubChem CID 139594552) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 6-(1-hydroxy-3,4-dioxonaphthalen-2-yl)hexanoic acid.

Molecular Properties

Compound Name6-(1-hydroxy-3,4-dioxonaphthalen-2-yl)hexanoic acid
PubChem CID139594552
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name6-(1-hydroxy-3,4-dioxonaphthalen-2-yl)hexanoic acid
SMILESO=C(O)CCCCCC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C16H16O5/c17-13(18)9-3-1-2-8-12-14(19)10-6-4-5-7-11(10)15(20)16(12)21/h4-7,19H,1-3,8-9H2,(H,17,18)
InChIKeyFDSAPUNBKBESAH-UHFFFAOYSA-N
XLogP2.76
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-(1-hydroxy-3,4-dioxonaphthalen-2-yl)hexanoic acid?
The IUPAC name of 6-(1-hydroxy-3,4-dioxonaphthalen-2-yl)hexanoic acid (CID 139594552) is 6-(1-hydroxy-3,4-dioxonaphthalen-2-yl)hexanoic acid.
What is the SMILES notation for 6-(1-hydroxy-3,4-dioxonaphthalen-2-yl)hexanoic acid?
The canonical SMILES for 6-(1-hydroxy-3,4-dioxonaphthalen-2-yl)hexanoic acid is O=C(O)CCCCCC1=C(O)c2ccccc2C(=O)C1=O.
What is the InChIKey of 6-(1-hydroxy-3,4-dioxonaphthalen-2-yl)hexanoic acid?
The InChIKey is FDSAPUNBKBESAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c17-13(18)9-3-1-2-8-12-14(19)10-6-4-5-7-11(10)15(20)16(12)21/h4-7,19H,1-3,8-9H2,(H,17,18).
What are the key properties of 6-(1-hydroxy-3,4-dioxonaphthalen-2-yl)hexanoic acid?
6-(1-hydroxy-3,4-dioxonaphthalen-2-yl)hexanoic acid has a molecular weight of 288.30 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxy-3,4-dioxonaphthalen-2-yl)hexanoic acid is sourced from PubChem (CID 139594552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).