methyl 3-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate

C12H18O5 — CID 162939942

IUPACmethyl 3-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate
SMILESCCO[C@@]1(CCC(=O)OC)OC(=O)C(C)=C1C
InChIInChI=1S/C12H18O5/c1-5-16-12(7-6-10(13)15-4)9(3)8(2)11(14)17-12/h5-7H2,1-4H3/t12-/m0/s1
InChIKeyKZMWIKBWSRVQNN-LBPRGKRZSA-N
MW242.27 g/mol
LogP1.57
Rot. Bonds5

About methyl 3-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate

methyl 3-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate (PubChem CID 162939942) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is methyl 3-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate
PubChem CID162939942
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namemethyl 3-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate
SMILESCCO[C@@]1(CCC(=O)OC)OC(=O)C(C)=C1C
InChIInChI=1S/C12H18O5/c1-5-16-12(7-6-10(13)15-4)9(3)8(2)11(14)17-12/h5-7H2,1-4H3/t12-/m0/s1
InChIKeyKZMWIKBWSRVQNN-LBPRGKRZSA-N
XLogP1.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Butyl-4-methyl-furan-2(5h)-one
CID 14616858
3-Furancarboxylic acid, 5-ethyl-4,5-dihydro-2-methyl-, ethyl ester
CID 113476
ethyl 3-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate
CID 155540223
Methyl 2,5-dihydroxy-2-(3-methoxy-3-oxopropyl)-4-methyl-5-propylfuran-3-carboxylate
CID 137645165
Methyl 11-(2-methoxy-3,4-dimethyl-5-oxofuran-2-yl)undecanoate
CID 21775129
Methyl 9-(2-methoxy-3,4-dimethyl-5-oxofuran-2-yl)nonanoate
CID 21775131
Ethyl 2-ethoxycyclopent-1-ene-1-carboxylate
CID 12448915
2-Methyl-3-carboethoxy-1,6-dioxaspiro[4,4]non-2-ene
CID 13101433
Ethyl 2-trimethylstannylcyclopentene-1-carboxylate
CID 14201358
Dimethyl 2,2-dimethoxy-7-oxo-1,6-dioxaspiro[4.4]non-3-ene-3,4-dicarboxylate
CID 73069438
ethyl (2Z)-2-[1-(methoxymethoxy)ethylidene]hexanoate
CID 134932836
Ethyl 2-(methoxymethoxy)cyclopentene-1-carboxylate
CID 134986294

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate?
The IUPAC name of methyl 3-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate (CID 162939942) is methyl 3-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate?
The canonical SMILES for methyl 3-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate is CCO[C@@]1(CCC(=O)OC)OC(=O)C(C)=C1C.
What is the InChIKey of methyl 3-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate?
The InChIKey is KZMWIKBWSRVQNN-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H18O5/c1-5-16-12(7-6-10(13)15-4)9(3)8(2)11(14)17-12/h5-7H2,1-4H3/t12-/m0/s1.
What are the key properties of methyl 3-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate?
methyl 3-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate has a molecular weight of 242.27 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate is sourced from PubChem (CID 162939942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).