methyl 6-(2,5-dihydrofuran-2-yl)hexanoate

C11H18O3 — CID 11084815

IUPACmethyl 6-(2,5-dihydrofuran-2-yl)hexanoate
SMILESCOC(=O)CCCCCC1C=CCO1
InChIInChI=1S/C11H18O3/c1-13-11(12)8-4-2-3-6-10-7-5-9-14-10/h5,7,10H,2-4,6,8-9H2,1H3
InChIKeyJRJJJRGSQXFYSY-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.06
Rot. Bonds6

About methyl 6-(2,5-dihydrofuran-2-yl)hexanoate

methyl 6-(2,5-dihydrofuran-2-yl)hexanoate (PubChem CID 11084815) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl 6-(2,5-dihydrofuran-2-yl)hexanoate.

Molecular Properties

Compound Namemethyl 6-(2,5-dihydrofuran-2-yl)hexanoate
PubChem CID11084815
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl 6-(2,5-dihydrofuran-2-yl)hexanoate
SMILESCOC(=O)CCCCCC1C=CCO1
InChIInChI=1S/C11H18O3/c1-13-11(12)8-4-2-3-6-10-7-5-9-14-10/h5,7,10H,2-4,6,8-9H2,1H3
InChIKeyJRJJJRGSQXFYSY-UHFFFAOYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,5-dihydrofuran-2-yl)hexanoate?
The IUPAC name of methyl 6-(2,5-dihydrofuran-2-yl)hexanoate (CID 11084815) is methyl 6-(2,5-dihydrofuran-2-yl)hexanoate.
What is the SMILES notation for methyl 6-(2,5-dihydrofuran-2-yl)hexanoate?
The canonical SMILES for methyl 6-(2,5-dihydrofuran-2-yl)hexanoate is COC(=O)CCCCCC1C=CCO1.
What is the InChIKey of methyl 6-(2,5-dihydrofuran-2-yl)hexanoate?
The InChIKey is JRJJJRGSQXFYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-13-11(12)8-4-2-3-6-10-7-5-9-14-10/h5,7,10H,2-4,6,8-9H2,1H3.
What are the key properties of methyl 6-(2,5-dihydrofuran-2-yl)hexanoate?
methyl 6-(2,5-dihydrofuran-2-yl)hexanoate has a molecular weight of 198.26 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,5-dihydrofuran-2-yl)hexanoate is sourced from PubChem (CID 11084815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).