ethyl (3S)-4-(furan-2-yl)-3-methyl-4-oxobutanoate

C11H14O4 — CID 134968543

IUPACethyl (3S)-4-(furan-2-yl)-3-methyl-4-oxobutanoate
SMILESCCOC(=O)C[C@H](C)C(=O)c1ccco1
InChIInChI=1S/C11H14O4/c1-3-14-10(12)7-8(2)11(13)9-5-4-6-15-9/h4-6,8H,3,7H2,1-2H3/t8-/m0/s1
InChIKeyUATSGKJUQXRMNS-QMMMGPOBSA-N
MW210.23 g/mol
LogP2.05
Rot. Bonds5

About ethyl (3S)-4-(furan-2-yl)-3-methyl-4-oxobutanoate

ethyl (3S)-4-(furan-2-yl)-3-methyl-4-oxobutanoate (PubChem CID 134968543) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is ethyl (3S)-4-(furan-2-yl)-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Nameethyl (3S)-4-(furan-2-yl)-3-methyl-4-oxobutanoate
PubChem CID134968543
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Nameethyl (3S)-4-(furan-2-yl)-3-methyl-4-oxobutanoate
SMILESCCOC(=O)C[C@H](C)C(=O)c1ccco1
InChIInChI=1S/C11H14O4/c1-3-14-10(12)7-8(2)11(13)9-5-4-6-15-9/h4-6,8H,3,7H2,1-2H3/t8-/m0/s1
InChIKeyUATSGKJUQXRMNS-QMMMGPOBSA-N
XLogP2.05
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(furan-2-yl)-3-oxopropanoate
CID 2759240
ethyl 4-(furan-2-yl)-3-(4-methoxyphenyl)-4-oxobutanoate
CID 165348272
ethyl 2-(furan-2-carbonyl)-3-oxobutanoate
CID 2759235
sodium;ethyl 3-(furan-2-yl)-3-oxopropanoate;hydride
CID 175451832
ethyl 2-benzyl-3-(furan-2-yl)-3-oxopropanoate
CID 3804703
1,3-bis(furan-2-yl)-2-methylpropane-1,3-dione
CID 15262340
2-ethyl-1-(furan-2-yl)butan-1-one
CID 14709528
ethyl 2-diethoxyphosphoryl-3-(furan-2-yl)-3-oxopropanoate
CID 10591620
ethyl 3-(furan-2-yl)-2,2-dimethyl-3-oxopropanoate;ethyl 3-(furan-2-yl)-2-methyl-3-oxopropanoate
CID 159262713
ethyl 3-[[(1S)-1-(furan-2-yl)ethyl]amino]butanoate
CID 81399972
diethyl 2-amino-2-(furan-2-carbonyl)propanedioate
CID 174833860
ethyl (3S)-3-(furan-2-yl)-3-(hydroxyamino)propanoate
CID 125473077

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-4-(furan-2-yl)-3-methyl-4-oxobutanoate?
The IUPAC name of ethyl (3S)-4-(furan-2-yl)-3-methyl-4-oxobutanoate (CID 134968543) is ethyl (3S)-4-(furan-2-yl)-3-methyl-4-oxobutanoate.
What is the SMILES notation for ethyl (3S)-4-(furan-2-yl)-3-methyl-4-oxobutanoate?
The canonical SMILES for ethyl (3S)-4-(furan-2-yl)-3-methyl-4-oxobutanoate is CCOC(=O)C[C@H](C)C(=O)c1ccco1.
What is the InChIKey of ethyl (3S)-4-(furan-2-yl)-3-methyl-4-oxobutanoate?
The InChIKey is UATSGKJUQXRMNS-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14O4/c1-3-14-10(12)7-8(2)11(13)9-5-4-6-15-9/h4-6,8H,3,7H2,1-2H3/t8-/m0/s1.
What are the key properties of ethyl (3S)-4-(furan-2-yl)-3-methyl-4-oxobutanoate?
ethyl (3S)-4-(furan-2-yl)-3-methyl-4-oxobutanoate has a molecular weight of 210.23 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-4-(furan-2-yl)-3-methyl-4-oxobutanoate is sourced from PubChem (CID 134968543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).