4,5-dipentylfuran-3-one

C14H24O2 — CID 68830976

IUPAC4,5-dipentylfuran-3-one
SMILESCCCCCC1=C(CCCCC)C(=O)CO1
InChIInChI=1S/C14H24O2/c1-3-5-7-9-12-13(15)11-16-14(12)10-8-6-4-2/h3-11H2,1-2H3
InChIKeyRPHTUUBBRMEXPQ-UHFFFAOYSA-N
MW224.34 g/mol
LogP4.00
Rot. Bonds8

About 4,5-dipentylfuran-3-one

4,5-dipentylfuran-3-one (PubChem CID 68830976) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 4,5-dipentylfuran-3-one.

Molecular Properties

Compound Name4,5-dipentylfuran-3-one
PubChem CID68830976
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name4,5-dipentylfuran-3-one
SMILESCCCCCC1=C(CCCCC)C(=O)CO1
InChIInChI=1S/C14H24O2/c1-3-5-7-9-12-13(15)11-16-14(12)10-8-6-4-2/h3-11H2,1-2H3
InChIKeyRPHTUUBBRMEXPQ-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 54.00
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 4,5-dipentylfuran-3-one?
The IUPAC name of 4,5-dipentylfuran-3-one (CID 68830976) is 4,5-dipentylfuran-3-one.
What is the SMILES notation for 4,5-dipentylfuran-3-one?
The canonical SMILES for 4,5-dipentylfuran-3-one is CCCCCC1=C(CCCCC)C(=O)CO1.
What is the InChIKey of 4,5-dipentylfuran-3-one?
The InChIKey is RPHTUUBBRMEXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-3-5-7-9-12-13(15)11-16-14(12)10-8-6-4-2/h3-11H2,1-2H3.
What are the key properties of 4,5-dipentylfuran-3-one?
4,5-dipentylfuran-3-one has a molecular weight of 224.34 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dipentylfuran-3-one is sourced from PubChem (CID 68830976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).