ethyl 6,6-dimethyl-2-methylidene-4-oxo-5,7-dihydro-3H-1-benzofuran-5-carboxylate

C14H18O4 — CID 102240682

IUPACethyl 6,6-dimethyl-2-methylidene-4-oxo-5,7-dihydro-3H-1-benzofuran-5-carboxylate
SMILESC=C1CC2=C(CC(C)(C)C(C(=O)OCC)C2=O)O1
InChIInChI=1S/C14H18O4/c1-5-17-13(16)11-12(15)9-6-8(2)18-10(9)7-14(11,3)4/h11H,2,5-7H2,1,3-4H3
InChIKeyJVBCENTWISXXPO-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.35
Rot. Bonds2

About ethyl 6,6-dimethyl-2-methylidene-4-oxo-5,7-dihydro-3H-1-benzofuran-5-carboxylate

ethyl 6,6-dimethyl-2-methylidene-4-oxo-5,7-dihydro-3H-1-benzofuran-5-carboxylate (PubChem CID 102240682) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is ethyl 6,6-dimethyl-2-methylidene-4-oxo-5,7-dihydro-3H-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Nameethyl 6,6-dimethyl-2-methylidene-4-oxo-5,7-dihydro-3H-1-benzofuran-5-carboxylate
PubChem CID102240682
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nameethyl 6,6-dimethyl-2-methylidene-4-oxo-5,7-dihydro-3H-1-benzofuran-5-carboxylate
SMILESC=C1CC2=C(CC(C)(C)C(C(=O)OCC)C2=O)O1
InChIInChI=1S/C14H18O4/c1-5-17-13(16)11-12(15)9-6-8(2)18-10(9)7-14(11,3)4/h11H,2,5-7H2,1,3-4H3
InChIKeyJVBCENTWISXXPO-UHFFFAOYSA-N
XLogP2.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 6,6-dimethyl-2-methylidene-4-oxo-5,7-dihydro-3H-1-benzofuran-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 4-methoxy-7-methylidene-2-oxo-6-pentylbicyclo[3.2.1]oct-3-ene-1-carboxylate
CID 134842189
Methyl 4-methoxy-7-methylidene-2-oxo-6-propan-2-ylbicyclo[3.2.1]oct-3-ene-1-carboxylate
CID 134842240
Methyl 4-methoxy-7-methylidene-2-oxobicyclo[3.2.1]oct-3-ene-1-carboxylate
CID 134860155
[2-(2-Ethoxyethyl)-4,5,5-trimethyl-3-oxocyclohexen-1-yl] acetate
CID 134975686
Ethyl 6-cyclohex-3-en-1-yl-4-ethoxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 21491892
Methyl 1-oxo-1,2,3,4,5a,6,7,8,9,9a-decahydrodibenzo[b,d]furan-2-carboxylate
CID 68801861
methyl (5aS,9aS)-1-oxo-3,4,5a,6,7,8,9,9a-octahydro-2H-dibenzofuran-2-carboxylate
CID 25149696
dimethyl (5R,6S)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-5,6-dicarboxylate
CID 101016982
ethyl (3aS,7aS)-5,6-dimethoxy-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate
CID 101499164
methyl (1R,5S)-4-methoxy-7-methylidene-2-oxobicyclo[3.2.1]oct-3-ene-1-carboxylate
CID 101536060
methyl (1R,5S)-4-methoxy-7-methylidene-2-oxo-6-pentylbicyclo[3.2.1]oct-3-ene-1-carboxylate
CID 101536063
methyl (1R,5S)-4-methoxy-7-methylidene-2-oxo-6-propan-2-ylbicyclo[3.2.1]oct-3-ene-1-carboxylate
CID 101536064

Frequently Asked Questions

What is the IUPAC name of ethyl 6,6-dimethyl-2-methylidene-4-oxo-5,7-dihydro-3H-1-benzofuran-5-carboxylate?
The IUPAC name of ethyl 6,6-dimethyl-2-methylidene-4-oxo-5,7-dihydro-3H-1-benzofuran-5-carboxylate (CID 102240682) is ethyl 6,6-dimethyl-2-methylidene-4-oxo-5,7-dihydro-3H-1-benzofuran-5-carboxylate.
What is the SMILES notation for ethyl 6,6-dimethyl-2-methylidene-4-oxo-5,7-dihydro-3H-1-benzofuran-5-carboxylate?
The canonical SMILES for ethyl 6,6-dimethyl-2-methylidene-4-oxo-5,7-dihydro-3H-1-benzofuran-5-carboxylate is C=C1CC2=C(CC(C)(C)C(C(=O)OCC)C2=O)O1.
What is the InChIKey of ethyl 6,6-dimethyl-2-methylidene-4-oxo-5,7-dihydro-3H-1-benzofuran-5-carboxylate?
The InChIKey is JVBCENTWISXXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-5-17-13(16)11-12(15)9-6-8(2)18-10(9)7-14(11,3)4/h11H,2,5-7H2,1,3-4H3.
What are the key properties of ethyl 6,6-dimethyl-2-methylidene-4-oxo-5,7-dihydro-3H-1-benzofuran-5-carboxylate?
ethyl 6,6-dimethyl-2-methylidene-4-oxo-5,7-dihydro-3H-1-benzofuran-5-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6-dimethyl-2-methylidene-4-oxo-5,7-dihydro-3H-1-benzofuran-5-carboxylate is sourced from PubChem (CID 102240682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).