methyl (4Z)-4-(2-methoxy-2-oxoethylidene)-5-propan-2-ylfuran-3-carboxylate

C12H16O5 — CID 11379459

IUPACmethyl (4Z)-4-(2-methoxy-2-oxoethylidene)-5-propan-2-ylfuran-3-carboxylate
SMILESCOC(=O)/C=C1/C(C(=O)OC)=COC1C(C)C
InChIInChI=1S/C12H16O5/c1-7(2)11-8(5-10(13)15-3)9(6-17-11)12(14)16-4/h5-7,11H,1-4H3/b8-5-
InChIKeyJYGBJOSHUIECAO-YVMONPNESA-N
MW240.25 g/mol
LogP1.20
Rot. Bonds3

About methyl (4Z)-4-(2-methoxy-2-oxoethylidene)-5-propan-2-ylfuran-3-carboxylate

methyl (4Z)-4-(2-methoxy-2-oxoethylidene)-5-propan-2-ylfuran-3-carboxylate (PubChem CID 11379459) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is methyl (4Z)-4-(2-methoxy-2-oxoethylidene)-5-propan-2-ylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-(2-methoxy-2-oxoethylidene)-5-propan-2-ylfuran-3-carboxylate
PubChem CID11379459
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namemethyl (4Z)-4-(2-methoxy-2-oxoethylidene)-5-propan-2-ylfuran-3-carboxylate
SMILESCOC(=O)/C=C1/C(C(=O)OC)=COC1C(C)C
InChIInChI=1S/C12H16O5/c1-7(2)11-8(5-10(13)15-3)9(6-17-11)12(14)16-4/h5-7,11H,1-4H3/b8-5-
InChIKeyJYGBJOSHUIECAO-YVMONPNESA-N
XLogP1.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3Z,7S)-3,7-dimethyl-2-[(3-methyl-5-oxo-2H-furan-4-yl)methyl]-2,5,6,7-tetrahydrooxocin-8-one
CID 145954038
(2R)-2-methyl-4-(3-methylbutyl)-2H-furan-5-one
CID 163043046
Diethyl cyclopent-2-ene-1,2-dicarboxylate
CID 10242278
diethyl (1R)-cyclopent-2-ene-1,2-dicarboxylate
CID 14936177
methyl (4R,5S)-4-ethoxy-5-methylcyclopentene-1-carboxylate
CID 15937090
methyl (3S,4S)-4-ethoxy-3-methylcyclopentene-1-carboxylate
CID 101625429
methyl (3aS,7aS)-2-butyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 134900409
dimethyl (1R)-4,5-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate
CID 134979561
1-O-tert-butyl 2-O-ethyl (1R)-cyclopent-2-ene-1,2-dicarboxylate
CID 135053852
2-O-ethyl 1-O-(2-methylpropyl) (1R)-cyclopent-2-ene-1,2-dicarboxylate
CID 135054492
2-O-tert-butyl 1-O-ethyl (1R)-cyclopent-2-ene-1,2-dicarboxylate
CID 135057027
ethyl 2-(2-ethoxy-2-oxoethyl)-5-[(E)-prop-1-enyl]-2,3-dihydrofuran-4-carboxylate
CID 139257408

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-(2-methoxy-2-oxoethylidene)-5-propan-2-ylfuran-3-carboxylate?
The IUPAC name of methyl (4Z)-4-(2-methoxy-2-oxoethylidene)-5-propan-2-ylfuran-3-carboxylate (CID 11379459) is methyl (4Z)-4-(2-methoxy-2-oxoethylidene)-5-propan-2-ylfuran-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-(2-methoxy-2-oxoethylidene)-5-propan-2-ylfuran-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-(2-methoxy-2-oxoethylidene)-5-propan-2-ylfuran-3-carboxylate is COC(=O)/C=C1/C(C(=O)OC)=COC1C(C)C.
What is the InChIKey of methyl (4Z)-4-(2-methoxy-2-oxoethylidene)-5-propan-2-ylfuran-3-carboxylate?
The InChIKey is JYGBJOSHUIECAO-YVMONPNESA-N. The full InChI is InChI=1S/C12H16O5/c1-7(2)11-8(5-10(13)15-3)9(6-17-11)12(14)16-4/h5-7,11H,1-4H3/b8-5-.
What are the key properties of methyl (4Z)-4-(2-methoxy-2-oxoethylidene)-5-propan-2-ylfuran-3-carboxylate?
methyl (4Z)-4-(2-methoxy-2-oxoethylidene)-5-propan-2-ylfuran-3-carboxylate has a molecular weight of 240.25 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-(2-methoxy-2-oxoethylidene)-5-propan-2-ylfuran-3-carboxylate is sourced from PubChem (CID 11379459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).