methyl 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoate

C12H14O5 — CID 91933889

IUPACmethyl 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoate
SMILESCC/C=C/C1=C(CCC(=O)OC)C(=O)OC1=O
InChIInChI=1S/C12H14O5/c1-3-4-5-8-9(6-7-10(13)16-2)12(15)17-11(8)14/h4-5H,3,6-7H2,1-2H3/b5-4+
InChIKeyBWSLVEWFBZUHMT-SNAWJCMRSA-N
MW238.24 g/mol
LogP1.29
Rot. Bonds5

About methyl 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoate

methyl 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoate (PubChem CID 91933889) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoate
PubChem CID91933889
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namemethyl 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoate
SMILESCC/C=C/C1=C(CCC(=O)OC)C(=O)OC1=O
InChIInChI=1S/C12H14O5/c1-3-4-5-8-9(6-7-10(13)16-2)12(15)17-11(8)14/h4-5H,3,6-7H2,1-2H3/b5-4+
InChIKeyBWSLVEWFBZUHMT-SNAWJCMRSA-N
XLogP1.29
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoate?
The IUPAC name of methyl 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoate (CID 91933889) is methyl 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoate?
The canonical SMILES for methyl 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoate is CC/C=C/C1=C(CCC(=O)OC)C(=O)OC1=O.
What is the InChIKey of methyl 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoate?
The InChIKey is BWSLVEWFBZUHMT-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H14O5/c1-3-4-5-8-9(6-7-10(13)16-2)12(15)17-11(8)14/h4-5H,3,6-7H2,1-2H3/b5-4+.
What are the key properties of methyl 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoate?
methyl 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoate has a molecular weight of 238.24 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoate is sourced from PubChem (CID 91933889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).