(Z)-3-methyl-4-oxo-4-[2-oxo-2-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]oxyethoxy]but-2-enoic acid

C14H12O7 — CID 141076161

IUPAC(Z)-3-methyl-4-oxo-4-[2-oxo-2-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]oxyethoxy]but-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)OCC(=O)OC1=CCC(=C=O)C=C1
InChIInChI=1S/C14H12O7/c1-9(6-12(16)17)14(19)20-8-13(18)21-11-4-2-10(7-15)3-5-11/h2,4-6H,3,8H2,1H3,(H,16,17)/b9-6-
InChIKeyRWODDIGHWZVKNX-TWGQIWQCSA-N
MW292.24 g/mol
LogP0.71
Rot. Bonds5

About (Z)-3-methyl-4-oxo-4-[2-oxo-2-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]oxyethoxy]but-2-enoic acid

(Z)-3-methyl-4-oxo-4-[2-oxo-2-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]oxyethoxy]but-2-enoic acid (PubChem CID 141076161) has the molecular formula C14H12O7 and a molecular weight of 292.24 g/mol. Its IUPAC name is (Z)-3-methyl-4-oxo-4-[2-oxo-2-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]oxyethoxy]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methyl-4-oxo-4-[2-oxo-2-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]oxyethoxy]but-2-enoic acid
PubChem CID141076161
Molecular FormulaC14H12O7
Molecular Weight292.24 g/mol
Exact Mass292.06
IUPAC Name(Z)-3-methyl-4-oxo-4-[2-oxo-2-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]oxyethoxy]but-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)OCC(=O)OC1=CCC(=C=O)C=C1
InChIInChI=1S/C14H12O7/c1-9(6-12(16)17)14(19)20-8-13(18)21-11-4-2-10(7-15)3-5-11/h2,4-6H,3,8H2,1H3,(H,16,17)/b9-6-
InChIKeyRWODDIGHWZVKNX-TWGQIWQCSA-N
XLogP0.71
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', '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)-3-methyl-4-oxo-4-[2-oxo-2-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]oxyethoxy]but-2-enoic acid?
The IUPAC name of (Z)-3-methyl-4-oxo-4-[2-oxo-2-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]oxyethoxy]but-2-enoic acid (CID 141076161) is (Z)-3-methyl-4-oxo-4-[2-oxo-2-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]oxyethoxy]but-2-enoic acid.
What is the SMILES notation for (Z)-3-methyl-4-oxo-4-[2-oxo-2-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]oxyethoxy]but-2-enoic acid?
The canonical SMILES for (Z)-3-methyl-4-oxo-4-[2-oxo-2-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]oxyethoxy]but-2-enoic acid is C/C(=C/C(=O)O)C(=O)OCC(=O)OC1=CCC(=C=O)C=C1.
What is the InChIKey of (Z)-3-methyl-4-oxo-4-[2-oxo-2-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]oxyethoxy]but-2-enoic acid?
The InChIKey is RWODDIGHWZVKNX-TWGQIWQCSA-N. The full InChI is InChI=1S/C14H12O7/c1-9(6-12(16)17)14(19)20-8-13(18)21-11-4-2-10(7-15)3-5-11/h2,4-6H,3,8H2,1H3,(H,16,17)/b9-6-.
What are the key properties of (Z)-3-methyl-4-oxo-4-[2-oxo-2-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]oxyethoxy]but-2-enoic acid?
(Z)-3-methyl-4-oxo-4-[2-oxo-2-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]oxyethoxy]but-2-enoic acid has a molecular weight of 292.24 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-4-oxo-4-[2-oxo-2-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]oxyethoxy]but-2-enoic acid is sourced from PubChem (CID 141076161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).