4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one

C12H18O4 — CID 54708431

IUPAC4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one
SMILESCCCCCCC1OC(=O)C(C(C)=O)=C1O
InChIInChI=1S/C12H18O4/c1-3-4-5-6-7-9-11(14)10(8(2)13)12(15)16-9/h9,14H,3-7H2,1-2H3
InChIKeyAVSUKYLMADAHPX-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.28
Rot. Bonds6

About 4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one

4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one (PubChem CID 54708431) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one
PubChem CID54708431
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one
SMILESCCCCCCC1OC(=O)C(C(C)=O)=C1O
InChIInChI=1S/C12H18O4/c1-3-4-5-6-7-9-11(14)10(8(2)13)12(15)16-9/h9,14H,3-7H2,1-2H3
InChIKeyAVSUKYLMADAHPX-UHFFFAOYSA-N
XLogP2.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one?
The IUPAC name of 4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one (CID 54708431) is 4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one.
What is the SMILES notation for 4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one?
The canonical SMILES for 4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one is CCCCCCC1OC(=O)C(C(C)=O)=C1O.
What is the InChIKey of 4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one?
The InChIKey is AVSUKYLMADAHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-4-5-6-7-9-11(14)10(8(2)13)12(15)16-9/h9,14H,3-7H2,1-2H3.
What are the key properties of 4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one?
4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one has a molecular weight of 226.27 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-hexyl-3-hydroxy-2H-furan-5-one is sourced from PubChem (CID 54708431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).