methyl (E)-4-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate

C11H14O4 — CID 100994425

IUPACmethyl (E)-4-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate
SMILESCOC(=O)/C=C/CC1(C)OC(C)=CC1=O
InChIInChI=1S/C11H14O4/c1-8-7-9(12)11(2,15-8)6-4-5-10(13)14-3/h4-5,7H,6H2,1-3H3/b5-4+
InChIKeyRFYXNFOLQIRVIQ-SNAWJCMRSA-N
MW210.23 g/mol
LogP1.37
Rot. Bonds3

About methyl (E)-4-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate

methyl (E)-4-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate (PubChem CID 100994425) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl (E)-4-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate
PubChem CID100994425
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namemethyl (E)-4-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate
SMILESCOC(=O)/C=C/CC1(C)OC(C)=CC1=O
InChIInChI=1S/C11H14O4/c1-8-7-9(12)11(2,15-8)6-4-5-10(13)14-3/h4-5,7H,6H2,1-3H3/b5-4+
InChIKeyRFYXNFOLQIRVIQ-SNAWJCMRSA-N
XLogP1.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-Methoxy-4-oxaspiro[4.5]deca-6,9-diene-3,8-dione
CID 331550
Ethyl 2-methyl-5-oxo-4-prop-2-enoxyfuran-2-carboxylate
CID 101842016
6-Ethyl-6-methylpyran-2,5-dione
CID 18365712
2-Allyl-2-acetoxy-cyclohexadienon
CID 12248392
2-Acetoxy-5-methoxy-2-methyl-cyclohexadienon
CID 129647917
methyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)prop-2-enoate
CID 146018831
dimethyl (Z)-2-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enedioate
CID 146018832
ethyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate
CID 146018833
4,5-Dihydro-5,5-dimethyl-4-oxofuran-2-carboxylic acid methyl ester
CID 54530193
5-Acetyl-5-(2-methylprop-2-enyl)furan-2-one
CID 89028606
Methyl 5-acetyl-6-acetyloxy-7-oxohepta-2,5-dienoate
CID 123379292
[(E)-4-(2-methyl-3-oxopent-4-en-2-yl)oxybut-2-en-2-yl] prop-2-enoate
CID 173492937

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate?
The IUPAC name of methyl (E)-4-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate (CID 100994425) is methyl (E)-4-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate.
What is the SMILES notation for methyl (E)-4-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate?
The canonical SMILES for methyl (E)-4-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate is COC(=O)/C=C/CC1(C)OC(C)=CC1=O.
What is the InChIKey of methyl (E)-4-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate?
The InChIKey is RFYXNFOLQIRVIQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H14O4/c1-8-7-9(12)11(2,15-8)6-4-5-10(13)14-3/h4-5,7H,6H2,1-3H3/b5-4+.
What are the key properties of methyl (E)-4-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate?
methyl (E)-4-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate has a molecular weight of 210.23 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate is sourced from PubChem (CID 100994425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).