3-methylbutyl 3-(furan-2-yl)propanoate

C12H18O3 — CID 538506

IUPAC3-methylbutyl 3-(furan-2-yl)propanoate
SMILESCC(C)CCOC(=O)CCc1ccco1
InChIInChI=1S/C12H18O3/c1-10(2)7-9-15-12(13)6-5-11-4-3-8-14-11/h3-4,8,10H,5-7,9H2,1-2H3
InChIKeyZVMWAVZRUZDYMV-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.80
Rot. Bonds6

About 3-methylbutyl 3-(furan-2-yl)propanoate

3-methylbutyl 3-(furan-2-yl)propanoate (PubChem CID 538506) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 3-methylbutyl 3-(furan-2-yl)propanoate.

Molecular Properties

Compound Name3-methylbutyl 3-(furan-2-yl)propanoate
PubChem CID538506
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name3-methylbutyl 3-(furan-2-yl)propanoate
SMILESCC(C)CCOC(=O)CCc1ccco1
InChIInChI=1S/C12H18O3/c1-10(2)7-9-15-12(13)6-5-11-4-3-8-14-11/h3-4,8,10H,5-7,9H2,1-2H3
InChIKeyZVMWAVZRUZDYMV-UHFFFAOYSA-N
XLogP2.80
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 3-(furan-2-yl)propanoate?
The IUPAC name of 3-methylbutyl 3-(furan-2-yl)propanoate (CID 538506) is 3-methylbutyl 3-(furan-2-yl)propanoate.
What is the SMILES notation for 3-methylbutyl 3-(furan-2-yl)propanoate?
The canonical SMILES for 3-methylbutyl 3-(furan-2-yl)propanoate is CC(C)CCOC(=O)CCc1ccco1.
What is the InChIKey of 3-methylbutyl 3-(furan-2-yl)propanoate?
The InChIKey is ZVMWAVZRUZDYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-10(2)7-9-15-12(13)6-5-11-4-3-8-14-11/h3-4,8,10H,5-7,9H2,1-2H3.
What are the key properties of 3-methylbutyl 3-(furan-2-yl)propanoate?
3-methylbutyl 3-(furan-2-yl)propanoate has a molecular weight of 210.27 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 3-(furan-2-yl)propanoate is sourced from PubChem (CID 538506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).