furan-3-ylmethyl hexanoate

C11H16O3 — CID 171935630

IUPACfuran-3-ylmethyl hexanoate
SMILESCCCCCC(=O)OCc1ccoc1
InChIInChI=1S/C11H16O3/c1-2-3-4-5-11(12)14-9-10-6-7-13-8-10/h6-8H,2-5,9H2,1H3
InChIKeyOPLXMFKNLLLHCO-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.90
Rot. Bonds6

About furan-3-ylmethyl hexanoate

furan-3-ylmethyl hexanoate (PubChem CID 171935630) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is furan-3-ylmethyl hexanoate.

Molecular Properties

Compound Namefuran-3-ylmethyl hexanoate
PubChem CID171935630
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namefuran-3-ylmethyl hexanoate
SMILESCCCCCC(=O)OCc1ccoc1
InChIInChI=1S/C11H16O3/c1-2-3-4-5-11(12)14-9-10-6-7-13-8-10/h6-8H,2-5,9H2,1H3
InChIKeyOPLXMFKNLLLHCO-UHFFFAOYSA-N
XLogP2.90
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 furan-3-ylmethyl hexanoate?
The IUPAC name of furan-3-ylmethyl hexanoate (CID 171935630) is furan-3-ylmethyl hexanoate.
What is the SMILES notation for furan-3-ylmethyl hexanoate?
The canonical SMILES for furan-3-ylmethyl hexanoate is CCCCCC(=O)OCc1ccoc1.
What is the InChIKey of furan-3-ylmethyl hexanoate?
The InChIKey is OPLXMFKNLLLHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-3-4-5-11(12)14-9-10-6-7-13-8-10/h6-8H,2-5,9H2,1H3.
What are the key properties of furan-3-ylmethyl hexanoate?
furan-3-ylmethyl hexanoate has a molecular weight of 196.25 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for furan-3-ylmethyl hexanoate is sourced from PubChem (CID 171935630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).