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

C10H12O4 — CID 146018831

IUPACmethyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1(C)OC(C)=CC1=O
InChIInChI=1S/C10H12O4/c1-7-6-8(11)10(2,14-7)5-4-9(12)13-3/h4-6H,1-3H3/b5-4+
InChIKeyGAIKCRXGLYNEIP-SNAWJCMRSA-N
MW196.20 g/mol
LogP0.98
Rot. Bonds2

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

methyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)prop-2-enoate (PubChem CID 146018831) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is methyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)prop-2-enoate
PubChem CID146018831
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Namemethyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1(C)OC(C)=CC1=O
InChIInChI=1S/C10H12O4/c1-7-6-8(11)10(2,14-7)5-4-9(12)13-3/h4-6H,1-3H3/b5-4+
InChIKeyGAIKCRXGLYNEIP-SNAWJCMRSA-N
XLogP0.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.98
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)prop-2-enoate (CID 146018831) is methyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)prop-2-enoate is COC(=O)/C=C/C1(C)OC(C)=CC1=O.
What is the InChIKey of methyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)prop-2-enoate?
The InChIKey is GAIKCRXGLYNEIP-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H12O4/c1-7-6-8(11)10(2,14-7)5-4-9(12)13-3/h4-6H,1-3H3/b5-4+.
What are the key properties of methyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)prop-2-enoate?
methyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)prop-2-enoate has a molecular weight of 196.20 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 146018831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).