furan-2-ylmethyl hexanoate

C11H16O3 — CID 557222

IUPACfuran-2-ylmethyl hexanoate
SMILESCCCCCC(=O)OCc1ccco1
InChIInChI=1S/C11H16O3/c1-2-3-4-7-11(12)14-9-10-6-5-8-13-10/h5-6,8H,2-4,7,9H2,1H3
InChIKeyIBIDUABZZSJJNF-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.90
Rot. Bonds6

About furan-2-ylmethyl hexanoate

furan-2-ylmethyl hexanoate (PubChem CID 557222) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is furan-2-ylmethyl hexanoate.

Molecular Properties

Compound Namefuran-2-ylmethyl hexanoate
PubChem CID557222
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namefuran-2-ylmethyl hexanoate
SMILESCCCCCC(=O)OCc1ccco1
InChIInChI=1S/C11H16O3/c1-2-3-4-7-11(12)14-9-10-6-5-8-13-10/h5-6,8H,2-4,7,9H2,1H3
InChIKeyIBIDUABZZSJJNF-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-2-ylmethyl hexanoate?
The IUPAC name of furan-2-ylmethyl hexanoate (CID 557222) is furan-2-ylmethyl hexanoate.
What is the SMILES notation for furan-2-ylmethyl hexanoate?
The canonical SMILES for furan-2-ylmethyl hexanoate is CCCCCC(=O)OCc1ccco1.
What is the InChIKey of furan-2-ylmethyl hexanoate?
The InChIKey is IBIDUABZZSJJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-3-4-7-11(12)14-9-10-6-5-8-13-10/h5-6,8H,2-4,7,9H2,1H3.
What are the key properties of furan-2-ylmethyl hexanoate?
furan-2-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-2-ylmethyl hexanoate is sourced from PubChem (CID 557222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).