methyl 3-(5-tert-butylfuran-2-yl)propanoate

C12H18O3 — CID 100938880

IUPACmethyl 3-(5-tert-butylfuran-2-yl)propanoate
SMILESCOC(=O)CCc1ccc(C(C)(C)C)o1
InChIInChI=1S/C12H18O3/c1-12(2,3)10-7-5-9(15-10)6-8-11(13)14-4/h5,7H,6,8H2,1-4H3
InChIKeyNGWPXQSNXVWGHW-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.68
Rot. Bonds3

About methyl 3-(5-tert-butylfuran-2-yl)propanoate

methyl 3-(5-tert-butylfuran-2-yl)propanoate (PubChem CID 100938880) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl 3-(5-tert-butylfuran-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-tert-butylfuran-2-yl)propanoate
PubChem CID100938880
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl 3-(5-tert-butylfuran-2-yl)propanoate
SMILESCOC(=O)CCc1ccc(C(C)(C)C)o1
InChIInChI=1S/C12H18O3/c1-12(2,3)10-7-5-9(15-10)6-8-11(13)14-4/h5,7H,6,8H2,1-4H3
InChIKeyNGWPXQSNXVWGHW-UHFFFAOYSA-N
XLogP2.68
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(5-methoxyfuran-2-yl)propanoate
CID 13149551
methyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]propanoate
CID 166099273
methyl 3-[5-(2-methylcyclopropyl)furan-2-yl]propanoate
CID 112723028
methyl 3-[5-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl]furan-2-yl]propanoate
CID 58974298
methyl 4-methyl-4-(5-methylfuran-2-yl)pentanoate
CID 14357301
2-tert-butyl-5-(ethoxymethyl)furan
CID 59332651
methyl 3-(1,3-oxazol-2-yl)propanoate
CID 148550350
methyl 3-(3,4-diaminophenyl)propanoate
CID 122514005
methyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 3084638
methyl 3-[4-[2-bis[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy-[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-3-tert-butylphenyl]propanoate
CID 59498736
methyl 3-(3-tert-butyl-4-methoxyphenyl)propanoate
CID 82553687
methyl 3-[5-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate
CID 9074458

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-tert-butylfuran-2-yl)propanoate?
The IUPAC name of methyl 3-(5-tert-butylfuran-2-yl)propanoate (CID 100938880) is methyl 3-(5-tert-butylfuran-2-yl)propanoate.
What is the SMILES notation for methyl 3-(5-tert-butylfuran-2-yl)propanoate?
The canonical SMILES for methyl 3-(5-tert-butylfuran-2-yl)propanoate is COC(=O)CCc1ccc(C(C)(C)C)o1.
What is the InChIKey of methyl 3-(5-tert-butylfuran-2-yl)propanoate?
The InChIKey is NGWPXQSNXVWGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-12(2,3)10-7-5-9(15-10)6-8-11(13)14-4/h5,7H,6,8H2,1-4H3.
What are the key properties of methyl 3-(5-tert-butylfuran-2-yl)propanoate?
methyl 3-(5-tert-butylfuran-2-yl)propanoate has a molecular weight of 210.27 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-tert-butylfuran-2-yl)propanoate is sourced from PubChem (CID 100938880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).