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

C14H12O5 — CID 139596559

IUPAC4-(1-hydroxy-3,4-dioxonaphthalen-2-yl)butanoic acid
SMILESO=C(O)CCCC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C14H12O5/c15-11(16)7-3-6-10-12(17)8-4-1-2-5-9(8)13(18)14(10)19/h1-2,4-5,17H,3,6-7H2,(H,15,16)
InChIKeyCISYJOMDAZDQJT-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.98
Rot. Bonds4

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

4-(1-hydroxy-3,4-dioxonaphthalen-2-yl)butanoic acid (PubChem CID 139596559) has the molecular formula C14H12O5 and a molecular weight of 260.25 g/mol. Its IUPAC name is 4-(1-hydroxy-3,4-dioxonaphthalen-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(1-hydroxy-3,4-dioxonaphthalen-2-yl)butanoic acid
PubChem CID139596559
Molecular FormulaC14H12O5
Molecular Weight260.25 g/mol
Exact Mass260.07
IUPAC Name4-(1-hydroxy-3,4-dioxonaphthalen-2-yl)butanoic acid
SMILESO=C(O)CCCC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C14H12O5/c15-11(16)7-3-6-10-12(17)8-4-1-2-5-9(8)13(18)14(10)19/h1-2,4-5,17H,3,6-7H2,(H,15,16)
InChIKeyCISYJOMDAZDQJT-UHFFFAOYSA-N
XLogP1.98
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.98
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': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-3,4-dioxonaphthalen-2-yl)butanoic acid?
The IUPAC name of 4-(1-hydroxy-3,4-dioxonaphthalen-2-yl)butanoic acid (CID 139596559) is 4-(1-hydroxy-3,4-dioxonaphthalen-2-yl)butanoic acid.
What is the SMILES notation for 4-(1-hydroxy-3,4-dioxonaphthalen-2-yl)butanoic acid?
The canonical SMILES for 4-(1-hydroxy-3,4-dioxonaphthalen-2-yl)butanoic acid is O=C(O)CCCC1=C(O)c2ccccc2C(=O)C1=O.
What is the InChIKey of 4-(1-hydroxy-3,4-dioxonaphthalen-2-yl)butanoic acid?
The InChIKey is CISYJOMDAZDQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5/c15-11(16)7-3-6-10-12(17)8-4-1-2-5-9(8)13(18)14(10)19/h1-2,4-5,17H,3,6-7H2,(H,15,16).
What are the key properties of 4-(1-hydroxy-3,4-dioxonaphthalen-2-yl)butanoic acid?
4-(1-hydroxy-3,4-dioxonaphthalen-2-yl)butanoic acid has a molecular weight of 260.25 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-3,4-dioxonaphthalen-2-yl)butanoic acid is sourced from PubChem (CID 139596559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).