methyl 8-(2,5-dihydrofuran-2-yl)octanoate

C13H22O3 — CID 11053352

IUPACmethyl 8-(2,5-dihydrofuran-2-yl)octanoate
SMILESCOC(=O)CCCCCCCC1C=CCO1
InChIInChI=1S/C13H22O3/c1-15-13(14)10-6-4-2-3-5-8-12-9-7-11-16-12/h7,9,12H,2-6,8,10-11H2,1H3
InChIKeyWJKUFGORBBVYDI-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.85
Rot. Bonds8

About methyl 8-(2,5-dihydrofuran-2-yl)octanoate

methyl 8-(2,5-dihydrofuran-2-yl)octanoate (PubChem CID 11053352) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 8-(2,5-dihydrofuran-2-yl)octanoate.

Molecular Properties

Compound Namemethyl 8-(2,5-dihydrofuran-2-yl)octanoate
PubChem CID11053352
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl 8-(2,5-dihydrofuran-2-yl)octanoate
SMILESCOC(=O)CCCCCCCC1C=CCO1
InChIInChI=1S/C13H22O3/c1-15-13(14)10-6-4-2-3-5-8-12-9-7-11-16-12/h7,9,12H,2-6,8,10-11H2,1H3
InChIKeyWJKUFGORBBVYDI-UHFFFAOYSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.85
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 8-(2,5-dihydrofuran-2-yl)octanoate?
The IUPAC name of methyl 8-(2,5-dihydrofuran-2-yl)octanoate (CID 11053352) is methyl 8-(2,5-dihydrofuran-2-yl)octanoate.
What is the SMILES notation for methyl 8-(2,5-dihydrofuran-2-yl)octanoate?
The canonical SMILES for methyl 8-(2,5-dihydrofuran-2-yl)octanoate is COC(=O)CCCCCCCC1C=CCO1.
What is the InChIKey of methyl 8-(2,5-dihydrofuran-2-yl)octanoate?
The InChIKey is WJKUFGORBBVYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-15-13(14)10-6-4-2-3-5-8-12-9-7-11-16-12/h7,9,12H,2-6,8,10-11H2,1H3.
What are the key properties of methyl 8-(2,5-dihydrofuran-2-yl)octanoate?
methyl 8-(2,5-dihydrofuran-2-yl)octanoate has a molecular weight of 226.32 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(2,5-dihydrofuran-2-yl)octanoate is sourced from PubChem (CID 11053352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).