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

C16H14O4 — CID 12940818

IUPAC(E)-2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)but-2-enoic acid
SMILESCC1=C(C/C=C(\C)C(=O)O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H14O4/c1-9(16(19)20)7-8-11-10(2)14(17)12-5-3-4-6-13(12)15(11)18/h3-7H,8H2,1-2H3,(H,19,20)/b9-7+
InChIKeyHRXALBJWEAUTGI-VQHVLOKHSA-N
MW270.28 g/mol
LogP2.80
Rot. Bonds3

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

(E)-2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)but-2-enoic acid (PubChem CID 12940818) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is (E)-2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)but-2-enoic acid
PubChem CID12940818
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name(E)-2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)but-2-enoic acid
SMILESCC1=C(C/C=C(\C)C(=O)O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H14O4/c1-9(16(19)20)7-8-11-10(2)14(17)12-5-3-4-6-13(12)15(11)18/h3-7H,8H2,1-2H3,(H,19,20)/b9-7+
InChIKeyHRXALBJWEAUTGI-VQHVLOKHSA-N
XLogP2.80
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.80
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)but-2-enoic acid?
The IUPAC name of (E)-2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)but-2-enoic acid (CID 12940818) is (E)-2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)but-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)but-2-enoic acid?
The canonical SMILES for (E)-2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)but-2-enoic acid is CC1=C(C/C=C(\C)C(=O)O)C(=O)c2ccccc2C1=O.
What is the InChIKey of (E)-2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)but-2-enoic acid?
The InChIKey is HRXALBJWEAUTGI-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H14O4/c1-9(16(19)20)7-8-11-10(2)14(17)12-5-3-4-6-13(12)15(11)18/h3-7H,8H2,1-2H3,(H,19,20)/b9-7+.
What are the key properties of (E)-2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)but-2-enoic acid?
(E)-2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)but-2-enoic acid has a molecular weight of 270.28 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)but-2-enoic acid is sourced from PubChem (CID 12940818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).