methyl 2-[(5E)-4-ethylidene-5-(2-oxopropylidene)oxolan-3-yl]acetate

C12H16O4 — CID 123283686

IUPACmethyl 2-[(5E)-4-ethylidene-5-(2-oxopropylidene)oxolan-3-yl]acetate
SMILESCC=C1/C(=C\C(C)=O)OCC1CC(=O)OC
InChIInChI=1S/C12H16O4/c1-4-10-9(6-12(14)15-3)7-16-11(10)5-8(2)13/h4-5,9H,6-7H2,1-3H3/b10-4?,11-5+
InChIKeyWDMUAJXTCFTYSM-DRBLANJYSA-N
MW224.26 g/mol
LogP1.62
Rot. Bonds3

About methyl 2-[(5E)-4-ethylidene-5-(2-oxopropylidene)oxolan-3-yl]acetate

methyl 2-[(5E)-4-ethylidene-5-(2-oxopropylidene)oxolan-3-yl]acetate (PubChem CID 123283686) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 2-[(5E)-4-ethylidene-5-(2-oxopropylidene)oxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5E)-4-ethylidene-5-(2-oxopropylidene)oxolan-3-yl]acetate
PubChem CID123283686
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 2-[(5E)-4-ethylidene-5-(2-oxopropylidene)oxolan-3-yl]acetate
SMILESCC=C1/C(=C\C(C)=O)OCC1CC(=O)OC
InChIInChI=1S/C12H16O4/c1-4-10-9(6-12(14)15-3)7-16-11(10)5-8(2)13/h4-5,9H,6-7H2,1-3H3/b10-4?,11-5+
InChIKeyWDMUAJXTCFTYSM-DRBLANJYSA-N
XLogP1.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.62
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

methyl 2-[(5E)-5-[(E)-2-hydroxybut-2-enylidene]-4-methylideneoxolan-3-yl]acetate
CID 143601251
methyl 2-(7-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate
CID 91828033
methyl 2-(5-fluoro-2,3-dihydro-1-benzofuran-3-yl)acetate
CID 137332483
benzene-1,3-diol;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate
CID 158789867
methyl 2-(8-methoxy-4-oxo-2,3-dihydrochromen-3-yl)acetate
CID 10922937
methyl 2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 140664095
methyl 2-(8-methylidene-1,4-dioxaspiro[4.5]decan-7-yl)acetate
CID 121002759
methyl 2-[(4S)-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-4-yl]acetate
CID 11369889
methyl 2-[(6S,7R,7aS)-3-oxo-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]acetate
CID 101242071
methyl 2-(1,3-dioxan-2-yl)acetate
CID 59252297
methyl 2-[(1R)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate
CID 101125676
methyl 2-[(1S)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate
CID 101125677

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5E)-4-ethylidene-5-(2-oxopropylidene)oxolan-3-yl]acetate?
The IUPAC name of methyl 2-[(5E)-4-ethylidene-5-(2-oxopropylidene)oxolan-3-yl]acetate (CID 123283686) is methyl 2-[(5E)-4-ethylidene-5-(2-oxopropylidene)oxolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(5E)-4-ethylidene-5-(2-oxopropylidene)oxolan-3-yl]acetate?
The canonical SMILES for methyl 2-[(5E)-4-ethylidene-5-(2-oxopropylidene)oxolan-3-yl]acetate is CC=C1/C(=C\C(C)=O)OCC1CC(=O)OC.
What is the InChIKey of methyl 2-[(5E)-4-ethylidene-5-(2-oxopropylidene)oxolan-3-yl]acetate?
The InChIKey is WDMUAJXTCFTYSM-DRBLANJYSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-10-9(6-12(14)15-3)7-16-11(10)5-8(2)13/h4-5,9H,6-7H2,1-3H3/b10-4?,11-5+.
What are the key properties of methyl 2-[(5E)-4-ethylidene-5-(2-oxopropylidene)oxolan-3-yl]acetate?
methyl 2-[(5E)-4-ethylidene-5-(2-oxopropylidene)oxolan-3-yl]acetate has a molecular weight of 224.26 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5E)-4-ethylidene-5-(2-oxopropylidene)oxolan-3-yl]acetate is sourced from PubChem (CID 123283686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).