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

C11H12O5 — CID 102177846

IUPACmethyl (Z,4Z)-4-(3,4-dimethyl-5-oxofuran-2-ylidene)-3-hydroxybut-2-enoate
SMILESCOC(=O)/C=C(O)/C=C1\OC(=O)C(C)=C1C
InChIInChI=1S/C11H12O5/c1-6-7(2)11(14)16-9(6)4-8(12)5-10(13)15-3/h4-5,12H,1-3H3/b8-5-,9-4-
InChIKeyKMPTZTOOZXHPBW-QWUBYWPLSA-N
MW224.21 g/mol
LogP1.38
Rot. Bonds2

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

methyl (Z,4Z)-4-(3,4-dimethyl-5-oxofuran-2-ylidene)-3-hydroxybut-2-enoate (PubChem CID 102177846) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is methyl (Z,4Z)-4-(3,4-dimethyl-5-oxofuran-2-ylidene)-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namemethyl (Z,4Z)-4-(3,4-dimethyl-5-oxofuran-2-ylidene)-3-hydroxybut-2-enoate
PubChem CID102177846
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Namemethyl (Z,4Z)-4-(3,4-dimethyl-5-oxofuran-2-ylidene)-3-hydroxybut-2-enoate
SMILESCOC(=O)/C=C(O)/C=C1\OC(=O)C(C)=C1C
InChIInChI=1S/C11H12O5/c1-6-7(2)11(14)16-9(6)4-8(12)5-10(13)15-3/h4-5,12H,1-3H3/b8-5-,9-4-
InChIKeyKMPTZTOOZXHPBW-QWUBYWPLSA-N
XLogP1.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.38
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'}

Analyze methyl (Z,4Z)-4-(3,4-dimethyl-5-oxofuran-2-ylidene)-3-hydroxybut-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

Frequently Asked Questions

What is the IUPAC name of methyl (Z,4Z)-4-(3,4-dimethyl-5-oxofuran-2-ylidene)-3-hydroxybut-2-enoate?
The IUPAC name of methyl (Z,4Z)-4-(3,4-dimethyl-5-oxofuran-2-ylidene)-3-hydroxybut-2-enoate (CID 102177846) is methyl (Z,4Z)-4-(3,4-dimethyl-5-oxofuran-2-ylidene)-3-hydroxybut-2-enoate.
What is the SMILES notation for methyl (Z,4Z)-4-(3,4-dimethyl-5-oxofuran-2-ylidene)-3-hydroxybut-2-enoate?
The canonical SMILES for methyl (Z,4Z)-4-(3,4-dimethyl-5-oxofuran-2-ylidene)-3-hydroxybut-2-enoate is COC(=O)/C=C(O)/C=C1\OC(=O)C(C)=C1C.
What is the InChIKey of methyl (Z,4Z)-4-(3,4-dimethyl-5-oxofuran-2-ylidene)-3-hydroxybut-2-enoate?
The InChIKey is KMPTZTOOZXHPBW-QWUBYWPLSA-N. The full InChI is InChI=1S/C11H12O5/c1-6-7(2)11(14)16-9(6)4-8(12)5-10(13)15-3/h4-5,12H,1-3H3/b8-5-,9-4-.
What are the key properties of methyl (Z,4Z)-4-(3,4-dimethyl-5-oxofuran-2-ylidene)-3-hydroxybut-2-enoate?
methyl (Z,4Z)-4-(3,4-dimethyl-5-oxofuran-2-ylidene)-3-hydroxybut-2-enoate has a molecular weight of 224.21 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,4Z)-4-(3,4-dimethyl-5-oxofuran-2-ylidene)-3-hydroxybut-2-enoate is sourced from PubChem (CID 102177846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).