methyl 7-(2,5-dihydrofuran-2-yl)heptanoate

C12H20O3 — CID 10965832

IUPACmethyl 7-(2,5-dihydrofuran-2-yl)heptanoate
SMILESCOC(=O)CCCCCCC1C=CCO1
InChIInChI=1S/C12H20O3/c1-14-12(13)9-5-3-2-4-7-11-8-6-10-15-11/h6,8,11H,2-5,7,9-10H2,1H3
InChIKeyFCINWJOERZXTFY-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds7

About methyl 7-(2,5-dihydrofuran-2-yl)heptanoate

methyl 7-(2,5-dihydrofuran-2-yl)heptanoate (PubChem CID 10965832) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl 7-(2,5-dihydrofuran-2-yl)heptanoate.

Molecular Properties

Compound Namemethyl 7-(2,5-dihydrofuran-2-yl)heptanoate
PubChem CID10965832
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl 7-(2,5-dihydrofuran-2-yl)heptanoate
SMILESCOC(=O)CCCCCCC1C=CCO1
InChIInChI=1S/C12H20O3/c1-14-12(13)9-5-3-2-4-7-11-8-6-10-15-11/h6,8,11H,2-5,7,9-10H2,1H3
InChIKeyFCINWJOERZXTFY-UHFFFAOYSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.45
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 7-(2,5-dihydrofuran-2-yl)heptanoate?
The IUPAC name of methyl 7-(2,5-dihydrofuran-2-yl)heptanoate (CID 10965832) is methyl 7-(2,5-dihydrofuran-2-yl)heptanoate.
What is the SMILES notation for methyl 7-(2,5-dihydrofuran-2-yl)heptanoate?
The canonical SMILES for methyl 7-(2,5-dihydrofuran-2-yl)heptanoate is COC(=O)CCCCCCC1C=CCO1.
What is the InChIKey of methyl 7-(2,5-dihydrofuran-2-yl)heptanoate?
The InChIKey is FCINWJOERZXTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-14-12(13)9-5-3-2-4-7-11-8-6-10-15-11/h6,8,11H,2-5,7,9-10H2,1H3.
What are the key properties of methyl 7-(2,5-dihydrofuran-2-yl)heptanoate?
methyl 7-(2,5-dihydrofuran-2-yl)heptanoate has a molecular weight of 212.29 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2,5-dihydrofuran-2-yl)heptanoate is sourced from PubChem (CID 10965832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).