ethyl (E)-4-[(2S)-2-methyl-5-oxofuran-2-yl]but-2-enoate

C11H14O4 — CID 102358990

IUPACethyl (E)-4-[(2S)-2-methyl-5-oxofuran-2-yl]but-2-enoate
SMILESCCOC(=O)/C=C/C[C@@]1(C)C=CC(=O)O1
InChIInChI=1S/C11H14O4/c1-3-14-9(12)5-4-7-11(2)8-6-10(13)15-11/h4-6,8H,3,7H2,1-2H3/b5-4+/t11-/m0/s1
InChIKeyFMSIUOXEEILKAW-ZWNMCFTASA-N
MW210.23 g/mol
LogP1.37
Rot. Bonds4

About ethyl (E)-4-[(2S)-2-methyl-5-oxofuran-2-yl]but-2-enoate

ethyl (E)-4-[(2S)-2-methyl-5-oxofuran-2-yl]but-2-enoate (PubChem CID 102358990) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is ethyl (E)-4-[(2S)-2-methyl-5-oxofuran-2-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(2S)-2-methyl-5-oxofuran-2-yl]but-2-enoate
PubChem CID102358990
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Nameethyl (E)-4-[(2S)-2-methyl-5-oxofuran-2-yl]but-2-enoate
SMILESCCOC(=O)/C=C/C[C@@]1(C)C=CC(=O)O1
InChIInChI=1S/C11H14O4/c1-3-14-9(12)5-4-7-11(2)8-6-10(13)15-11/h4-6,8H,3,7H2,1-2H3/b5-4+/t11-/m0/s1
InChIKeyFMSIUOXEEILKAW-ZWNMCFTASA-N
XLogP1.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl trans-2-hexenoate
CID 5364778
3-Hexenyl 2-hexenoate, (3Z,2E)-
CID 5367679
5-ethyl-2(5H)-furanone
CID 16997
Ethyl hex-2-enoate
CID 519129
Ethyl (3Z)-hexenoate
CID 12349896
Allyl hexenoate
CID 11812127
2(5H)-Furanone, 5-(1-methylethyl)-
CID 558448
2-Pentenedioic acid, 1,5-diethyl ester
CID 637576
(R)-(-)-2-Hexen-4-olid
CID 11137122
[(2R)-2-methyl-5-oxofuran-2-yl]methyl acetate
CID 21777520
2-Pentenedioic acid, diethyl ester
CID 5356610
2-Hexenoic acid, 3-hexenyl ester, (?,E)-
CID 21162909

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(2S)-2-methyl-5-oxofuran-2-yl]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(2S)-2-methyl-5-oxofuran-2-yl]but-2-enoate (CID 102358990) is ethyl (E)-4-[(2S)-2-methyl-5-oxofuran-2-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(2S)-2-methyl-5-oxofuran-2-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(2S)-2-methyl-5-oxofuran-2-yl]but-2-enoate is CCOC(=O)/C=C/C[C@@]1(C)C=CC(=O)O1.
What is the InChIKey of ethyl (E)-4-[(2S)-2-methyl-5-oxofuran-2-yl]but-2-enoate?
The InChIKey is FMSIUOXEEILKAW-ZWNMCFTASA-N. The full InChI is InChI=1S/C11H14O4/c1-3-14-9(12)5-4-7-11(2)8-6-10(13)15-11/h4-6,8H,3,7H2,1-2H3/b5-4+/t11-/m0/s1.
What are the key properties of ethyl (E)-4-[(2S)-2-methyl-5-oxofuran-2-yl]but-2-enoate?
ethyl (E)-4-[(2S)-2-methyl-5-oxofuran-2-yl]but-2-enoate has a molecular weight of 210.23 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(2S)-2-methyl-5-oxofuran-2-yl]but-2-enoate is sourced from PubChem (CID 102358990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).