3-(4-methyl-2,5-dioxofuran-3-yl)propyl acetate

C10H12O5 — CID 134859707

IUPAC3-(4-methyl-2,5-dioxofuran-3-yl)propyl acetate
SMILESCC(=O)OCCCC1=C(C)C(=O)OC1=O
InChIInChI=1S/C10H12O5/c1-6-8(10(13)15-9(6)12)4-3-5-14-7(2)11/h3-5H2,1-2H3
InChIKeyONLFYEUNBLLKLJ-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.73
Rot. Bonds4

About 3-(4-methyl-2,5-dioxofuran-3-yl)propyl acetate

3-(4-methyl-2,5-dioxofuran-3-yl)propyl acetate (PubChem CID 134859707) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3-(4-methyl-2,5-dioxofuran-3-yl)propyl acetate.

Molecular Properties

Compound Name3-(4-methyl-2,5-dioxofuran-3-yl)propyl acetate
PubChem CID134859707
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name3-(4-methyl-2,5-dioxofuran-3-yl)propyl acetate
SMILESCC(=O)OCCCC1=C(C)C(=O)OC1=O
InChIInChI=1S/C10H12O5/c1-6-8(10(13)15-9(6)12)4-3-5-14-7(2)11/h3-5H2,1-2H3
InChIKeyONLFYEUNBLLKLJ-UHFFFAOYSA-N
XLogP0.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Butyl-4-methyl-furan-2(5h)-one
CID 14616858
2,5-Dihydro-4-methyl-2,5-dioxo-3-furanpropanoic Acid
CID 11183025
Ethyl 3,4-dihydro-6-methyl-2H-pyran-5-carboxylate
CID 82467
Pentanedioic acid 2-(1-methylethylidene)-1-methyl ester
CID 10932148
3-Methyl-4-propyl-2,5-furandione
CID 580987
Pestalafuranone C
CID 139585320
3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propyl acetate
CID 171354118
Ficifuranone B
CID 139587081
Volvafuranone A
CID 146020720
Alpha,alpha-acariolide
CID 71370840
4,5-Dimethyl-cyclohexa-1,4-diene-1,2-dicarboxylic acid diethyl ester
CID 11594021
5-ethoxycarbonyl-3,4-dihydro-6-methyl-2H-pyran-2-one
CID 11106016

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2,5-dioxofuran-3-yl)propyl acetate?
The IUPAC name of 3-(4-methyl-2,5-dioxofuran-3-yl)propyl acetate (CID 134859707) is 3-(4-methyl-2,5-dioxofuran-3-yl)propyl acetate.
What is the SMILES notation for 3-(4-methyl-2,5-dioxofuran-3-yl)propyl acetate?
The canonical SMILES for 3-(4-methyl-2,5-dioxofuran-3-yl)propyl acetate is CC(=O)OCCCC1=C(C)C(=O)OC1=O.
What is the InChIKey of 3-(4-methyl-2,5-dioxofuran-3-yl)propyl acetate?
The InChIKey is ONLFYEUNBLLKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-6-8(10(13)15-9(6)12)4-3-5-14-7(2)11/h3-5H2,1-2H3.
What are the key properties of 3-(4-methyl-2,5-dioxofuran-3-yl)propyl acetate?
3-(4-methyl-2,5-dioxofuran-3-yl)propyl acetate has a molecular weight of 212.20 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2,5-dioxofuran-3-yl)propyl acetate is sourced from PubChem (CID 134859707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).