(E)-3-(1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid

C14H10O4 — CID 25235423

IUPAC(E)-3-(1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid
SMILESC/C(=C\C1=CC(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C14H10O4/c1-8(14(17)18)6-9-7-12(15)10-4-2-3-5-11(10)13(9)16/h2-7H,1H3,(H,17,18)/b8-6+
InChIKeyRHWRWEWZESPYTH-SOFGYWHQSA-N
MW242.23 g/mol
LogP2.02
Rot. Bonds2

About (E)-3-(1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid

(E)-3-(1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid (PubChem CID 25235423) has the molecular formula C14H10O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is (E)-3-(1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid
PubChem CID25235423
Molecular FormulaC14H10O4
Molecular Weight242.23 g/mol
Exact Mass242.06
IUPAC Name(E)-3-(1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid
SMILESC/C(=C\C1=CC(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C14H10O4/c1-8(14(17)18)6-9-7-12(15)10-4-2-3-5-11(10)13(9)16/h2-7H,1H3,(H,17,18)/b8-6+
InChIKeyRHWRWEWZESPYTH-SOFGYWHQSA-N
XLogP2.02
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid (CID 25235423) is (E)-3-(1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid is C/C(=C\C1=CC(=O)c2ccccc2C1=O)C(=O)O.
What is the InChIKey of (E)-3-(1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid?
The InChIKey is RHWRWEWZESPYTH-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H10O4/c1-8(14(17)18)6-9-7-12(15)10-4-2-3-5-11(10)13(9)16/h2-7H,1H3,(H,17,18)/b8-6+.
What are the key properties of (E)-3-(1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid?
(E)-3-(1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid has a molecular weight of 242.23 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 25235423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).