methyl 2-[(5E)-5-[(E)-2-hydroxybut-2-enylidene]-4-methylideneoxolan-3-yl]acetate

C12H16O4 — CID 143601251

IUPACmethyl 2-[(5E)-5-[(E)-2-hydroxybut-2-enylidene]-4-methylideneoxolan-3-yl]acetate
SMILESC=C1/C(=C\C(O)=C/C)OCC1CC(=O)OC
InChIInChI=1S/C12H16O4/c1-4-10(13)6-11-8(2)9(7-16-11)5-12(14)15-3/h4,6,9,13H,2,5,7H2,1,3H3/b10-4+,11-6+
InChIKeyPIVLCOCSXUUTFM-MCIRJAFSSA-N
MW224.26 g/mol
LogP2.10
Rot. Bonds3

About methyl 2-[(5E)-5-[(E)-2-hydroxybut-2-enylidene]-4-methylideneoxolan-3-yl]acetate

methyl 2-[(5E)-5-[(E)-2-hydroxybut-2-enylidene]-4-methylideneoxolan-3-yl]acetate (PubChem CID 143601251) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 2-[(5E)-5-[(E)-2-hydroxybut-2-enylidene]-4-methylideneoxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5E)-5-[(E)-2-hydroxybut-2-enylidene]-4-methylideneoxolan-3-yl]acetate
PubChem CID143601251
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 2-[(5E)-5-[(E)-2-hydroxybut-2-enylidene]-4-methylideneoxolan-3-yl]acetate
SMILESC=C1/C(=C\C(O)=C/C)OCC1CC(=O)OC
InChIInChI=1S/C12H16O4/c1-4-10(13)6-11-8(2)9(7-16-11)5-12(14)15-3/h4,6,9,13H,2,5,7H2,1,3H3/b10-4+,11-6+
InChIKeyPIVLCOCSXUUTFM-MCIRJAFSSA-N
XLogP2.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze methyl 2-[(5E)-5-[(E)-2-hydroxybut-2-enylidene]-4-methylideneoxolan-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[(5E)-4-ethylidene-5-(2-oxopropylidene)oxolan-3-yl]acetate
CID 123283686
methyl 2-(7-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate
CID 91828033
methyl 2-(8-methylidene-1,4-dioxaspiro[4.5]decan-7-yl)acetate
CID 121002759
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-[(2S)-6-formyl-4-methylideneoxan-2-yl]acetate
CID 142548480
methyl 2-[(3S)-7-bromo-5-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 140664095
methyl 2-(1-benzyl-4-methylidenepyrrolidin-3-yl)acetate
CID 15265293
methyl 2-[(1R)-5-methylidene-4-oxocyclopent-2-en-1-yl]acetate
CID 125474230
methyl 2-[2,2-dimethyl-3-(3-oxopropyl)cyclopropyl]acetate
CID 88797661
methyl 2-[(2S,5S,6S)-6-formyl-5-methyl-4-methylideneoxan-2-yl]acetate
CID 147781571

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5E)-5-[(E)-2-hydroxybut-2-enylidene]-4-methylideneoxolan-3-yl]acetate?
The IUPAC name of methyl 2-[(5E)-5-[(E)-2-hydroxybut-2-enylidene]-4-methylideneoxolan-3-yl]acetate (CID 143601251) is methyl 2-[(5E)-5-[(E)-2-hydroxybut-2-enylidene]-4-methylideneoxolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(5E)-5-[(E)-2-hydroxybut-2-enylidene]-4-methylideneoxolan-3-yl]acetate?
The canonical SMILES for methyl 2-[(5E)-5-[(E)-2-hydroxybut-2-enylidene]-4-methylideneoxolan-3-yl]acetate is C=C1/C(=C\C(O)=C/C)OCC1CC(=O)OC.
What is the InChIKey of methyl 2-[(5E)-5-[(E)-2-hydroxybut-2-enylidene]-4-methylideneoxolan-3-yl]acetate?
The InChIKey is PIVLCOCSXUUTFM-MCIRJAFSSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-10(13)6-11-8(2)9(7-16-11)5-12(14)15-3/h4,6,9,13H,2,5,7H2,1,3H3/b10-4+,11-6+.
What are the key properties of methyl 2-[(5E)-5-[(E)-2-hydroxybut-2-enylidene]-4-methylideneoxolan-3-yl]acetate?
methyl 2-[(5E)-5-[(E)-2-hydroxybut-2-enylidene]-4-methylideneoxolan-3-yl]acetate has a molecular weight of 224.26 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5E)-5-[(E)-2-hydroxybut-2-enylidene]-4-methylideneoxolan-3-yl]acetate is sourced from PubChem (CID 143601251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).