4-butanoyl-2-hydroxy-2,5-dipropylfuran-3-one

C14H22O4 — CID 102025745

IUPAC4-butanoyl-2-hydroxy-2,5-dipropylfuran-3-one
SMILESCCCC(=O)C1=C(CCC)OC(O)(CCC)C1=O
InChIInChI=1S/C14H22O4/c1-4-7-10(15)12-11(8-5-2)18-14(17,9-6-3)13(12)16/h17H,4-9H2,1-3H3
InChIKeyGUSJBGCVAXGTLF-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.50
Rot. Bonds7

About 4-butanoyl-2-hydroxy-2,5-dipropylfuran-3-one

4-butanoyl-2-hydroxy-2,5-dipropylfuran-3-one (PubChem CID 102025745) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-butanoyl-2-hydroxy-2,5-dipropylfuran-3-one.

Molecular Properties

Compound Name4-butanoyl-2-hydroxy-2,5-dipropylfuran-3-one
PubChem CID102025745
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name4-butanoyl-2-hydroxy-2,5-dipropylfuran-3-one
SMILESCCCC(=O)C1=C(CCC)OC(O)(CCC)C1=O
InChIInChI=1S/C14H22O4/c1-4-7-10(15)12-11(8-5-2)18-14(17,9-6-3)13(12)16/h17H,4-9H2,1-3H3
InChIKeyGUSJBGCVAXGTLF-UHFFFAOYSA-N
XLogP2.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butanoyl-2-hydroxy-2,5-dipropylfuran-3-one?
The IUPAC name of 4-butanoyl-2-hydroxy-2,5-dipropylfuran-3-one (CID 102025745) is 4-butanoyl-2-hydroxy-2,5-dipropylfuran-3-one.
What is the SMILES notation for 4-butanoyl-2-hydroxy-2,5-dipropylfuran-3-one?
The canonical SMILES for 4-butanoyl-2-hydroxy-2,5-dipropylfuran-3-one is CCCC(=O)C1=C(CCC)OC(O)(CCC)C1=O.
What is the InChIKey of 4-butanoyl-2-hydroxy-2,5-dipropylfuran-3-one?
The InChIKey is GUSJBGCVAXGTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-7-10(15)12-11(8-5-2)18-14(17,9-6-3)13(12)16/h17H,4-9H2,1-3H3.
What are the key properties of 4-butanoyl-2-hydroxy-2,5-dipropylfuran-3-one?
4-butanoyl-2-hydroxy-2,5-dipropylfuran-3-one has a molecular weight of 254.33 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butanoyl-2-hydroxy-2,5-dipropylfuran-3-one is sourced from PubChem (CID 102025745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).