ethyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate

C12H16O5 — CID 10537996

IUPACethyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CC1(C(C)=O)CCOC1=O
InChIInChI=1S/C12H16O5/c1-3-16-10(14)5-4-6-12(9(2)13)7-8-17-11(12)15/h4-5H,3,6-8H2,1-2H3/b5-4+
InChIKeyOTDPLRNCEHWAJW-SNAWJCMRSA-N
MW240.25 g/mol
LogP1.02
Rot. Bonds5

About ethyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate

ethyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate (PubChem CID 10537996) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is ethyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate
PubChem CID10537996
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Nameethyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CC1(C(C)=O)CCOC1=O
InChIInChI=1S/C12H16O5/c1-3-16-10(14)5-4-6-12(9(2)13)7-8-17-11(12)15/h4-5H,3,6-8H2,1-2H3/b5-4+
InChIKeyOTDPLRNCEHWAJW-SNAWJCMRSA-N
XLogP1.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-methyl-2-oxocyclopent-3-ene-1-carboxylate
CID 274454
ethyl (E)-5,5-dimethyl-6-oxohept-2-enoate
CID 11310128
5,5-Dimethyl-4-acetoxy-2-cyclopentenone
CID 22768572
methyl 1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 10777311
methyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate
CID 10889591
diethyl (E)-6-acetyl-6-methylhept-2-enedioate
CID 14491868
ethyl (1S)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate
CID 92248374
4-O,4-O-diethyl 1-O-methyl (1E)-octa-1,6,7-triene-1,4,4-tricarboxylate
CID 101807274
[(1R,5S)-5-tert-butyl-4-oxocyclopent-2-en-1-yl] acetate
CID 122215312
(3R)-3-[(E)-but-2-enoyl]-3-prop-2-enyloxolan-2-one
CID 134968643
dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methyloxolane-3,3-dicarboxylate
CID 135007420
methyl (1R)-1-[(E)-4-ethoxy-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 135013916

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate (CID 10537996) is ethyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate is CCOC(=O)/C=C/CC1(C(C)=O)CCOC1=O.
What is the InChIKey of ethyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate?
The InChIKey is OTDPLRNCEHWAJW-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H16O5/c1-3-16-10(14)5-4-6-12(9(2)13)7-8-17-11(12)15/h4-5H,3,6-8H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate?
ethyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate has a molecular weight of 240.25 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate is sourced from PubChem (CID 10537996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).