4-hexyl-2H-furan-5-one

C10H16O2 — CID 11030228

IUPAC4-hexyl-2H-furan-5-one
SMILESCCCCCCC1=CCOC1=O
InChIInChI=1S/C10H16O2/c1-2-3-4-5-6-9-7-8-12-10(9)11/h7H,2-6,8H2,1H3
InChIKeyJWFHNCFACDUHKP-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.44
Rot. Bonds5

About 4-hexyl-2H-furan-5-one

4-hexyl-2H-furan-5-one (PubChem CID 11030228) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 4-hexyl-2H-furan-5-one.

Molecular Properties

Compound Name4-hexyl-2H-furan-5-one
PubChem CID11030228
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name4-hexyl-2H-furan-5-one
SMILESCCCCCCC1=CCOC1=O
InChIInChI=1S/C10H16O2/c1-2-3-4-5-6-9-7-8-12-10(9)11/h7H,2-6,8H2,1H3
InChIKeyJWFHNCFACDUHKP-UHFFFAOYSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hexyl-2H-furan-5-one?
The IUPAC name of 4-hexyl-2H-furan-5-one (CID 11030228) is 4-hexyl-2H-furan-5-one.
What is the SMILES notation for 4-hexyl-2H-furan-5-one?
The canonical SMILES for 4-hexyl-2H-furan-5-one is CCCCCCC1=CCOC1=O.
What is the InChIKey of 4-hexyl-2H-furan-5-one?
The InChIKey is JWFHNCFACDUHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-2-3-4-5-6-9-7-8-12-10(9)11/h7H,2-6,8H2,1H3.
What are the key properties of 4-hexyl-2H-furan-5-one?
4-hexyl-2H-furan-5-one has a molecular weight of 168.24 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-2H-furan-5-one is sourced from PubChem (CID 11030228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).