prop-2-ynyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

C11H10O5 — CID 163781203

IUPACprop-2-ynyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
SMILESC#CCOC(=O)CCC1=C(C)C(=O)OC1=O
InChIInChI=1S/C11H10O5/c1-3-6-15-9(12)5-4-8-7(2)10(13)16-11(8)14/h1H,4-6H2,2H3
InChIKeyMOSZAYUCFWBPSH-UHFFFAOYSA-N
MW222.20 g/mol
LogP0.34
Rot. Bonds4

About prop-2-ynyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

prop-2-ynyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate (PubChem CID 163781203) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is prop-2-ynyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate.

Molecular Properties

Compound Nameprop-2-ynyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
PubChem CID163781203
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Nameprop-2-ynyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
SMILESC#CCOC(=O)CCC1=C(C)C(=O)OC1=O
InChIInChI=1S/C11H10O5/c1-3-6-15-9(12)5-4-8-7(2)10(13)16-11(8)14/h1H,4-6H2,2H3
InChIKeyMOSZAYUCFWBPSH-UHFFFAOYSA-N
XLogP0.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dihydro-4-methyl-2,5-dioxo-3-furanpropanoic Acid
CID 11183025
Ficifuranone B
CID 139587081
5-ethoxycarbonyl-3,4-dihydro-6-methyl-2H-pyran-2-one
CID 11106016
2-Methoxyethyl 3-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoate
CID 59815898
3-(4-Methyl-2,5-dioxofuran-3-yl)propyl acetate
CID 134859707
3-methyl-4-propyl-2H-furan-5-one
CID 12928196
ethyl 3-(5-oxo-2H-furan-4-yl)propanoate
CID 14441089
Tert-butyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
CID 58230232
3-(4-Methyl-2,5-dioxofuran-3-yl)propanoate
CID 58409196
3-(3-methyl-5-oxo-2H-furan-4-yl)propanal
CID 58623798
3-(4-Ethyl-2,5-dioxofuran-3-yl)propanoic acid
CID 58655214
3-(4-Methyl-2,5-dioxofuran-3-yl)propanal
CID 86030869

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The IUPAC name of prop-2-ynyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate (CID 163781203) is prop-2-ynyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate.
What is the SMILES notation for prop-2-ynyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The canonical SMILES for prop-2-ynyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate is C#CCOC(=O)CCC1=C(C)C(=O)OC1=O.
What is the InChIKey of prop-2-ynyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The InChIKey is MOSZAYUCFWBPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5/c1-3-6-15-9(12)5-4-8-7(2)10(13)16-11(8)14/h1H,4-6H2,2H3.
What are the key properties of prop-2-ynyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
prop-2-ynyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate has a molecular weight of 222.20 g/mol, XLogP of 0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate is sourced from PubChem (CID 163781203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).