ethyl (Z,4Z)-4-(3,4-dimethyl-5-oxofuran-2-ylidene)-3-hydroxybut-2-enoate

C12H14O5 — CID 102177847

IUPACethyl (Z,4Z)-4-(3,4-dimethyl-5-oxofuran-2-ylidene)-3-hydroxybut-2-enoate
SMILESCCOC(=O)/C=C(O)/C=C1\OC(=O)C(C)=C1C
InChIInChI=1S/C12H14O5/c1-4-16-11(14)6-9(13)5-10-7(2)8(3)12(15)17-10/h5-6,13H,4H2,1-3H3/b9-6-,10-5-
InChIKeyFCURFIMSZAMXKA-YXSNPGODSA-N
MW238.24 g/mol
LogP1.77
Rot. Bonds3

About ethyl (Z,4Z)-4-(3,4-dimethyl-5-oxofuran-2-ylidene)-3-hydroxybut-2-enoate

ethyl (Z,4Z)-4-(3,4-dimethyl-5-oxofuran-2-ylidene)-3-hydroxybut-2-enoate (PubChem CID 102177847) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is ethyl (Z,4Z)-4-(3,4-dimethyl-5-oxofuran-2-ylidene)-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z,4Z)-4-(3,4-dimethyl-5-oxofuran-2-ylidene)-3-hydroxybut-2-enoate
PubChem CID102177847
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Nameethyl (Z,4Z)-4-(3,4-dimethyl-5-oxofuran-2-ylidene)-3-hydroxybut-2-enoate
SMILESCCOC(=O)/C=C(O)/C=C1\OC(=O)C(C)=C1C
InChIInChI=1S/C12H14O5/c1-4-16-11(14)6-9(13)5-10-7(2)8(3)12(15)17-10/h5-6,13H,4H2,1-3H3/b9-6-,10-5-
InChIKeyFCURFIMSZAMXKA-YXSNPGODSA-N
XLogP1.77
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z,4Z)-4-(3,4-dimethyl-5-oxofuran-2-ylidene)-3-hydroxybut-2-enoate
CID 102177846
ethyl 3-hydroxybut-2-enoate
CID 54692957
1,4-diethoxy-1,4-dioxobut-2-en-2-olate
CID 4255552
ethyl (2Z)-2-(6-methyl-3-oxo-2-benzofuran-1-ylidene)acetate
CID 125464108
ethyl (2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetate
CID 13056247
tetrakis((E)-1,3-diethoxy-3-oxoprop-1-en-1-olate);toluene;zirconium(4+)
CID 139148926
ethyl (2Z)-2-(4-hydroxy-5-oxofuran-2-ylidene)acetate
CID 54689438
1,3-diethoxy-3-oxoprop-1-en-1-olate;methane
CID 158133610
ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium
CID 176729456
ethyl 3-benzyl-4-phenylbut-2-enoate
CID 10850364
ethyl 3,4-diamino-4-oxobut-2-enoate
CID 73191610
5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
CID 70049412

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,4Z)-4-(3,4-dimethyl-5-oxofuran-2-ylidene)-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (Z,4Z)-4-(3,4-dimethyl-5-oxofuran-2-ylidene)-3-hydroxybut-2-enoate (CID 102177847) is ethyl (Z,4Z)-4-(3,4-dimethyl-5-oxofuran-2-ylidene)-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (Z,4Z)-4-(3,4-dimethyl-5-oxofuran-2-ylidene)-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (Z,4Z)-4-(3,4-dimethyl-5-oxofuran-2-ylidene)-3-hydroxybut-2-enoate is CCOC(=O)/C=C(O)/C=C1\OC(=O)C(C)=C1C.
What is the InChIKey of ethyl (Z,4Z)-4-(3,4-dimethyl-5-oxofuran-2-ylidene)-3-hydroxybut-2-enoate?
The InChIKey is FCURFIMSZAMXKA-YXSNPGODSA-N. The full InChI is InChI=1S/C12H14O5/c1-4-16-11(14)6-9(13)5-10-7(2)8(3)12(15)17-10/h5-6,13H,4H2,1-3H3/b9-6-,10-5-.
What are the key properties of ethyl (Z,4Z)-4-(3,4-dimethyl-5-oxofuran-2-ylidene)-3-hydroxybut-2-enoate?
ethyl (Z,4Z)-4-(3,4-dimethyl-5-oxofuran-2-ylidene)-3-hydroxybut-2-enoate has a molecular weight of 238.24 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,4Z)-4-(3,4-dimethyl-5-oxofuran-2-ylidene)-3-hydroxybut-2-enoate is sourced from PubChem (CID 102177847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).