[2-[2-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate

C14H14O6 — CID 141076181

IUPAC[2-[2-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1C(=C=O)C=CC=C1OC
InChIInChI=1S/C14H14O6/c1-9(2)14(17)19-8-12(16)20-13-10(7-15)5-4-6-11(13)18-3/h4-6,13H,1,8H2,2-3H3
InChIKeySOMFXTFYVKJYLX-UHFFFAOYSA-N
MW278.26 g/mol
LogP0.88
Rot. Bonds5

About [2-[2-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate

[2-[2-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate (PubChem CID 141076181) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is [2-[2-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[2-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate
PubChem CID141076181
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Name[2-[2-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1C(=C=O)C=CC=C1OC
InChIInChI=1S/C14H14O6/c1-9(2)14(17)19-8-12(16)20-13-10(7-15)5-4-6-11(13)18-3/h4-6,13H,1,8H2,2-3H3
InChIKeySOMFXTFYVKJYLX-UHFFFAOYSA-N
XLogP0.88
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[2-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 4-methyl-2-oxo-2H-pyran-6-carboxylate
CID 2739565
(3S)-2-hydroxy-3-oxalooxycyclohexa-1,5-diene-1-carboxylic acid
CID 154496778
Iso-arabidopaldehyde
CID 102515091
Iso-arabidopate
CID 102515465
2-Acetoxy-3-methoxy-2-methyl-cyclohexadienon
CID 12868274
[(1R,6S)-6-acetyloxy-5-methylcyclohexa-2,4-dien-1-yl] acetate
CID 54452049
Carbethoxypyran
CID 129813797
2-Methyl-4-oxo-4H-pyran-3-yl 2-methyl-pent-2-en-1-oate
CID 16206045
Maltol-2-methyl-2-pentenoate, (Z)-
CID 93484455
Propan-2-yl 2-oxo-2H-pyran-5-carboxylate
CID 325762
1-Methyl-1,3-cyclohexadiene-5,6-diol diacetate
CID 572544
Cycloheptadienyl
CID 44123451

Frequently Asked Questions

What is the IUPAC name of [2-[2-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[2-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate (CID 141076181) is [2-[2-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[2-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[2-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)OC1C(=C=O)C=CC=C1OC.
What is the InChIKey of [2-[2-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate?
The InChIKey is SOMFXTFYVKJYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6/c1-9(2)14(17)19-8-12(16)20-13-10(7-15)5-4-6-11(13)18-3/h4-6,13H,1,8H2,2-3H3.
What are the key properties of [2-[2-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate?
[2-[2-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate has a molecular weight of 278.26 g/mol, XLogP of 0.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxy-2-oxoethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 141076181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).