3-methylfuran-2,5-dione;propane

C8H12O3 — CID 175032922

IUPAC3-methylfuran-2,5-dione;propane
SMILESCC1=CC(=O)OC1=O.CCC
InChIInChI=1S/C5H4O3.C3H8/c1-3-2-4(6)8-5(3)7;1-3-2/h2H,1H3;3H2,1-2H3
InChIKeyAHESXMOXMSMGSU-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.43
Rot. Bonds

About 3-methylfuran-2,5-dione;propane

3-methylfuran-2,5-dione;propane (PubChem CID 175032922) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 3-methylfuran-2,5-dione;propane.

Molecular Properties

Compound Name3-methylfuran-2,5-dione;propane
PubChem CID175032922
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name3-methylfuran-2,5-dione;propane
SMILESCC1=CC(=O)OC1=O.CCC
InChIInChI=1S/C5H4O3.C3H8/c1-3-2-4(6)8-5(3)7;1-3-2/h2H,1H3;3H2,1-2H3
InChIKeyAHESXMOXMSMGSU-UHFFFAOYSA-N
XLogP1.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-methylfuran-2,5-dione;3-methylfuran-2,5-dione
CID 158694425
3-methylfuran-2,5-dione;1-phenylpyrrole-2,5-dione
CID 174814777
3-butylfuran-2,5-dione
CID 11030038
(3Z,7Z)-4,8-dimethyl-1,5-dioxocine-2,6-dione
CID 165356449
(5Z)-5-(2,2-diethoxyethylidene)-4-methylfuran-2-one
CID 102286467
(5Z)-5-(isocyanomethylidene)-4-methylfuran-2-one
CID 5476532
3-hexylfuran-2,5-dione
CID 15882442
3-tetradecylfuran-2,5-dione
CID 10565758
ethyl (2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetate
CID 13056247
2-(3-methyl-5-oxofuran-2-ylidene)acetaldehyde
CID 131020232
(2Z)-2-(3-methyl-5-oxofuran-2-ylidene)acetic acid
CID 100960526
3-arsofuran-2,5-dione
CID 175933443

Frequently Asked Questions

What is the IUPAC name of 3-methylfuran-2,5-dione;propane?
The IUPAC name of 3-methylfuran-2,5-dione;propane (CID 175032922) is 3-methylfuran-2,5-dione;propane.
What is the SMILES notation for 3-methylfuran-2,5-dione;propane?
The canonical SMILES for 3-methylfuran-2,5-dione;propane is CC1=CC(=O)OC1=O.CCC.
What is the InChIKey of 3-methylfuran-2,5-dione;propane?
The InChIKey is AHESXMOXMSMGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O3.C3H8/c1-3-2-4(6)8-5(3)7;1-3-2/h2H,1H3;3H2,1-2H3.
What are the key properties of 3-methylfuran-2,5-dione;propane?
3-methylfuran-2,5-dione;propane has a molecular weight of 156.18 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylfuran-2,5-dione;propane is sourced from PubChem (CID 175032922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).