ethane;3-ethyl-4-methylfuran-2,5-dione

C9H14O3 — CID 177345149

IUPACethane;3-ethyl-4-methylfuran-2,5-dione
SMILESCC.CCC1=C(C)C(=O)OC1=O
InChIInChI=1S/C7H8O3.C2H6/c1-3-5-4(2)6(8)10-7(5)9;1-2/h3H2,1-2H3;1-2H3
InChIKeyCEZBPSDTMAFAMC-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.82
Rot. Bonds1

About ethane;3-ethyl-4-methylfuran-2,5-dione

ethane;3-ethyl-4-methylfuran-2,5-dione (PubChem CID 177345149) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethane;3-ethyl-4-methylfuran-2,5-dione.

Molecular Properties

Compound Nameethane;3-ethyl-4-methylfuran-2,5-dione
PubChem CID177345149
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethane;3-ethyl-4-methylfuran-2,5-dione
SMILESCC.CCC1=C(C)C(=O)OC1=O
InChIInChI=1S/C7H8O3.C2H6/c1-3-5-4(2)6(8)10-7(5)9;1-2/h3H2,1-2H3;1-2H3
InChIKeyCEZBPSDTMAFAMC-UHFFFAOYSA-N
XLogP1.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.82
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-Ethyl-4-methyl-2,5-dihydrofuran-2,5-dione
CID 77091
3-Methyl-4-propyl-2,5-furandione
CID 580987
Dimethyl 2-ethyl-3-methylmaleate
CID 5373405
3-Ethylfuran-2,5-dione
CID 13783591
3-Tert-butylfuran-2,5-dione
CID 549184
3,4-Diethyl-2,5-furandione
CID 10464527
Dimethyl 2-ethyl-3-methylbut-2-enedioate
CID 593028
3,4,5,5-Tetramethylfuran-2-one
CID 292845
3-Butyl-4-methylfuran-2,5-dione
CID 298846
Diisopropylidenesuccinic anhydride
CID 13735566
3-ethyl-4-methyl-5H-furan-2-one
CID 24975321
2(5H)-Furanone, 3-acetyl-4,5,5-trimethyl-
CID 919809

Frequently Asked Questions

What is the IUPAC name of ethane;3-ethyl-4-methylfuran-2,5-dione?
The IUPAC name of ethane;3-ethyl-4-methylfuran-2,5-dione (CID 177345149) is ethane;3-ethyl-4-methylfuran-2,5-dione.
What is the SMILES notation for ethane;3-ethyl-4-methylfuran-2,5-dione?
The canonical SMILES for ethane;3-ethyl-4-methylfuran-2,5-dione is CC.CCC1=C(C)C(=O)OC1=O.
What is the InChIKey of ethane;3-ethyl-4-methylfuran-2,5-dione?
The InChIKey is CEZBPSDTMAFAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3.C2H6/c1-3-5-4(2)6(8)10-7(5)9;1-2/h3H2,1-2H3;1-2H3.
What are the key properties of ethane;3-ethyl-4-methylfuran-2,5-dione?
ethane;3-ethyl-4-methylfuran-2,5-dione has a molecular weight of 170.21 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethyl-4-methylfuran-2,5-dione is sourced from PubChem (CID 177345149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).