furan-2-ylmethyl heptanoate

C12H18O3 — CID 557223

IUPACfuran-2-ylmethyl heptanoate
SMILESCCCCCCC(=O)OCc1ccco1
InChIInChI=1S/C12H18O3/c1-2-3-4-5-8-12(13)15-10-11-7-6-9-14-11/h6-7,9H,2-5,8,10H2,1H3
InChIKeyVZRGLBPRLIGTPE-UHFFFAOYSA-N
MW210.27 g/mol
LogP3.29
Rot. Bonds7

About furan-2-ylmethyl heptanoate

furan-2-ylmethyl heptanoate (PubChem CID 557223) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is furan-2-ylmethyl heptanoate.

Molecular Properties

Compound Namefuran-2-ylmethyl heptanoate
PubChem CID557223
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namefuran-2-ylmethyl heptanoate
SMILESCCCCCCC(=O)OCc1ccco1
InChIInChI=1S/C12H18O3/c1-2-3-4-5-8-12(13)15-10-11-7-6-9-14-11/h6-7,9H,2-5,8,10H2,1H3
InChIKeyVZRGLBPRLIGTPE-UHFFFAOYSA-N
XLogP3.29
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 53.29
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 heptanoate?
The IUPAC name of furan-2-ylmethyl heptanoate (CID 557223) is furan-2-ylmethyl heptanoate.
What is the SMILES notation for furan-2-ylmethyl heptanoate?
The canonical SMILES for furan-2-ylmethyl heptanoate is CCCCCCC(=O)OCc1ccco1.
What is the InChIKey of furan-2-ylmethyl heptanoate?
The InChIKey is VZRGLBPRLIGTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-3-4-5-8-12(13)15-10-11-7-6-9-14-11/h6-7,9H,2-5,8,10H2,1H3.
What are the key properties of furan-2-ylmethyl heptanoate?
furan-2-ylmethyl heptanoate has a molecular weight of 210.27 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-ylmethyl heptanoate is sourced from PubChem (CID 557223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).