methyl (5E)-4-ethyl-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate

C11H16O4 — CID 142847964

IUPACmethyl (5E)-4-ethyl-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate
SMILESC/C=C1/C(O)OC=C(C(=O)OC)C1CC
InChIInChI=1S/C11H16O4/c1-4-7-8(5-2)11(13)15-6-9(7)10(12)14-3/h5-7,11,13H,4H2,1-3H3/b8-5+
InChIKeyDXRNOUZOVIWLSL-VMPITWQZSA-N
MW212.25 g/mol
LogP1.36
Rot. Bonds2

About methyl (5E)-4-ethyl-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate

methyl (5E)-4-ethyl-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate (PubChem CID 142847964) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is methyl (5E)-4-ethyl-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-4-ethyl-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate
PubChem CID142847964
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Namemethyl (5E)-4-ethyl-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate
SMILESC/C=C1/C(O)OC=C(C(=O)OC)C1CC
InChIInChI=1S/C11H16O4/c1-4-7-8(5-2)11(13)15-6-9(7)10(12)14-3/h5-7,11,13H,4H2,1-3H3/b8-5+
InChIKeyDXRNOUZOVIWLSL-VMPITWQZSA-N
XLogP1.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(+)-Genipin
CID 442424
Methyl 1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 23340
methyl (1R)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 44144320
methyl (1R,4aR,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 73265201
methyl (1R,4aS,7aS)-7-(acetyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 15139573
methyl (4aS,7aS)-1-hydroxy-7-hydroxymethyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 6325197
methyl (1R,4aS,7aS)-7-hydroxymethyl-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 13988265
Methyl (1r,2r,6s)-2-hydroxy-9-(hydroxymethyl)-3-oxabicyclo[4.3.0]nona-4,8-diene-5-carboxylate
CID 40491677
methyl (4aS,7aS)-1-hydroxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 148550415
methyl (1S,4aR,7aR)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 98047565
methyl (4S,5E,6S)-5-ethylidene-6-methoxy-4-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 168340622
2-hydroxy-4,7-dimethyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
CID 13164187

Frequently Asked Questions

What is the IUPAC name of methyl (5E)-4-ethyl-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate?
The IUPAC name of methyl (5E)-4-ethyl-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate (CID 142847964) is methyl (5E)-4-ethyl-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl (5E)-4-ethyl-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate?
The canonical SMILES for methyl (5E)-4-ethyl-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate is C/C=C1/C(O)OC=C(C(=O)OC)C1CC.
What is the InChIKey of methyl (5E)-4-ethyl-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate?
The InChIKey is DXRNOUZOVIWLSL-VMPITWQZSA-N. The full InChI is InChI=1S/C11H16O4/c1-4-7-8(5-2)11(13)15-6-9(7)10(12)14-3/h5-7,11,13H,4H2,1-3H3/b8-5+.
What are the key properties of methyl (5E)-4-ethyl-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate?
methyl (5E)-4-ethyl-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate has a molecular weight of 212.25 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-4-ethyl-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate is sourced from PubChem (CID 142847964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).