3-methylbutyl 4-(furan-2-yl)butanoate

C13H20O3 — CID 68968644

IUPAC3-methylbutyl 4-(furan-2-yl)butanoate
SMILESCC(C)CCOC(=O)CCCc1ccco1
InChIInChI=1S/C13H20O3/c1-11(2)8-10-16-13(14)7-3-5-12-6-4-9-15-12/h4,6,9,11H,3,5,7-8,10H2,1-2H3
InChIKeyRDRMEIURGDBOHW-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.19
Rot. Bonds7

About 3-methylbutyl 4-(furan-2-yl)butanoate

3-methylbutyl 4-(furan-2-yl)butanoate (PubChem CID 68968644) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-methylbutyl 4-(furan-2-yl)butanoate.

Molecular Properties

Compound Name3-methylbutyl 4-(furan-2-yl)butanoate
PubChem CID68968644
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name3-methylbutyl 4-(furan-2-yl)butanoate
SMILESCC(C)CCOC(=O)CCCc1ccco1
InChIInChI=1S/C13H20O3/c1-11(2)8-10-16-13(14)7-3-5-12-6-4-9-15-12/h4,6,9,11H,3,5,7-8,10H2,1-2H3
InChIKeyRDRMEIURGDBOHW-UHFFFAOYSA-N
XLogP3.19
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 4-(furan-2-yl)butanoate?
The IUPAC name of 3-methylbutyl 4-(furan-2-yl)butanoate (CID 68968644) is 3-methylbutyl 4-(furan-2-yl)butanoate.
What is the SMILES notation for 3-methylbutyl 4-(furan-2-yl)butanoate?
The canonical SMILES for 3-methylbutyl 4-(furan-2-yl)butanoate is CC(C)CCOC(=O)CCCc1ccco1.
What is the InChIKey of 3-methylbutyl 4-(furan-2-yl)butanoate?
The InChIKey is RDRMEIURGDBOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-11(2)8-10-16-13(14)7-3-5-12-6-4-9-15-12/h4,6,9,11H,3,5,7-8,10H2,1-2H3.
What are the key properties of 3-methylbutyl 4-(furan-2-yl)butanoate?
3-methylbutyl 4-(furan-2-yl)butanoate has a molecular weight of 224.30 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 4-(furan-2-yl)butanoate is sourced from PubChem (CID 68968644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).