dimethyl (Z)-2-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enedioate

C12H14O6 — CID 146018832

IUPACdimethyl (Z)-2-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)C1(C)OC(C)=CC1=O
InChIInChI=1S/C12H14O6/c1-7-5-9(13)12(2,18-7)8(11(15)17-4)6-10(14)16-3/h5-6H,1-4H3/b8-6+
InChIKeyUVPZKMFXRSCLIQ-SOFGYWHQSA-N
MW254.24 g/mol
LogP0.52
Rot. Bonds3

About dimethyl (Z)-2-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enedioate

dimethyl (Z)-2-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enedioate (PubChem CID 146018832) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is dimethyl (Z)-2-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enedioate
PubChem CID146018832
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Namedimethyl (Z)-2-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)C1(C)OC(C)=CC1=O
InChIInChI=1S/C12H14O6/c1-7-5-9(13)12(2,18-7)8(11(15)17-4)6-10(14)16-3/h5-6H,1-4H3/b8-6+
InChIKeyUVPZKMFXRSCLIQ-SOFGYWHQSA-N
XLogP0.52
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enedioate (CID 146018832) is dimethyl (Z)-2-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enedioate is COC(=O)/C=C(\C(=O)OC)C1(C)OC(C)=CC1=O.
What is the InChIKey of dimethyl (Z)-2-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enedioate?
The InChIKey is UVPZKMFXRSCLIQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H14O6/c1-7-5-9(13)12(2,18-7)8(11(15)17-4)6-10(14)16-3/h5-6H,1-4H3/b8-6+.
What are the key properties of dimethyl (Z)-2-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enedioate?
dimethyl (Z)-2-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enedioate has a molecular weight of 254.24 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enedioate is sourced from PubChem (CID 146018832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).