(Z)-4-hydroxy-1-naphthalen-1-yl-3,4-dioxobut-1-en-1-olate

C14H9O4- — CID 54705150

IUPAC(Z)-4-hydroxy-1-naphthalen-1-yl-3,4-dioxobut-1-en-1-olate
SMILESO=C(O)C(=O)/C=C(\[O-])c1cccc2ccccc12
InChIInChI=1S/C14H10O4/c15-12(8-13(16)14(17)18)11-7-3-5-9-4-1-2-6-10(9)11/h1-8,15H,(H,17,18)/p-1/b12-8-
InChIKeyYPYXGONIAKMTFH-WQLSENKSSA-M
MW241.22 g/mol
LogP1.19
Rot. Bonds3

About (Z)-4-hydroxy-1-naphthalen-1-yl-3,4-dioxobut-1-en-1-olate

(Z)-4-hydroxy-1-naphthalen-1-yl-3,4-dioxobut-1-en-1-olate (PubChem CID 54705150) has the molecular formula C14H9O4- and a molecular weight of 241.22 g/mol. Its IUPAC name is (Z)-4-hydroxy-1-naphthalen-1-yl-3,4-dioxobut-1-en-1-olate.

Molecular Properties

Compound Name(Z)-4-hydroxy-1-naphthalen-1-yl-3,4-dioxobut-1-en-1-olate
PubChem CID54705150
Molecular FormulaC14H9O4-
Molecular Weight241.22 g/mol
Exact Mass241.05
IUPAC Name(Z)-4-hydroxy-1-naphthalen-1-yl-3,4-dioxobut-1-en-1-olate
SMILESO=C(O)C(=O)/C=C(\[O-])c1cccc2ccccc12
InChIInChI=1S/C14H10O4/c15-12(8-13(16)14(17)18)11-7-3-5-9-4-1-2-6-10(9)11/h1-8,15H,(H,17,18)/p-1/b12-8-
InChIKeyYPYXGONIAKMTFH-WQLSENKSSA-M
XLogP1.19
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-1-naphthalen-1-yl-3,4-dioxobut-1-en-1-olate?
The IUPAC name of (Z)-4-hydroxy-1-naphthalen-1-yl-3,4-dioxobut-1-en-1-olate (CID 54705150) is (Z)-4-hydroxy-1-naphthalen-1-yl-3,4-dioxobut-1-en-1-olate.
What is the SMILES notation for (Z)-4-hydroxy-1-naphthalen-1-yl-3,4-dioxobut-1-en-1-olate?
The canonical SMILES for (Z)-4-hydroxy-1-naphthalen-1-yl-3,4-dioxobut-1-en-1-olate is O=C(O)C(=O)/C=C(\[O-])c1cccc2ccccc12.
What is the InChIKey of (Z)-4-hydroxy-1-naphthalen-1-yl-3,4-dioxobut-1-en-1-olate?
The InChIKey is YPYXGONIAKMTFH-WQLSENKSSA-M. The full InChI is InChI=1S/C14H10O4/c15-12(8-13(16)14(17)18)11-7-3-5-9-4-1-2-6-10(9)11/h1-8,15H,(H,17,18)/p-1/b12-8-.
What are the key properties of (Z)-4-hydroxy-1-naphthalen-1-yl-3,4-dioxobut-1-en-1-olate?
(Z)-4-hydroxy-1-naphthalen-1-yl-3,4-dioxobut-1-en-1-olate has a molecular weight of 241.22 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-1-naphthalen-1-yl-3,4-dioxobut-1-en-1-olate is sourced from PubChem (CID 54705150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).