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

C10H14O3 — CID 143805450

IUPACmethyl (5E)-5-ethylidene-4-methyl-4H-pyran-3-carboxylate
SMILESC/C=C1/COC=C(C(=O)OC)C1C
InChIInChI=1S/C10H14O3/c1-4-8-5-13-6-9(7(8)2)10(11)12-3/h4,6-7H,5H2,1-3H3/b8-4-
InChIKeyXRXJDGYLXSTTJR-YWEYNIOJSA-N
MW182.22 g/mol
LogP1.66
Rot. Bonds1

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

methyl (5E)-5-ethylidene-4-methyl-4H-pyran-3-carboxylate (PubChem CID 143805450) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl (5E)-5-ethylidene-4-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-5-ethylidene-4-methyl-4H-pyran-3-carboxylate
PubChem CID143805450
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namemethyl (5E)-5-ethylidene-4-methyl-4H-pyran-3-carboxylate
SMILESC/C=C1/COC=C(C(=O)OC)C1C
InChIInChI=1S/C10H14O3/c1-4-8-5-13-6-9(7(8)2)10(11)12-3/h4,6-7H,5H2,1-3H3/b8-4-
InChIKeyXRXJDGYLXSTTJR-YWEYNIOJSA-N
XLogP1.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 12523848
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CID 134968817
methyl (4aS,7R,7aR)-7-methyl-1-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-4-carboxylate
CID 148550423
methyl (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7,7a-dimethyl-4a,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 171363676
methyl 2-methyl-2,5-dihydrothiophene-3-carboxylate
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methyl (2R)-2-methyl-2,3-dihydrofuran-4-carboxylate
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methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-1,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 59131262
methyl 5-methoxy-2-methyl-2,5-dihydrofuran-3-carboxylate
CID 135006582
calcium 2-(3-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydro-2H-pyran-4-yl)acetic acid
CID 54606827
methyl (1S,2R,6S,7S,11S)-6,11-dihydroxy-2-methyl-10-oxatetracyclo[5.4.0.02,5.03,5]undec-8-ene-8-carboxylate
CID 163433195
methyl 7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 13107891
methyl (1R,5S)-6,7-dioxabicyclo[3.2.2]nona-3,8-diene-8-carboxylate
CID 10583568

Frequently Asked Questions

What is the IUPAC name of methyl (5E)-5-ethylidene-4-methyl-4H-pyran-3-carboxylate?
The IUPAC name of methyl (5E)-5-ethylidene-4-methyl-4H-pyran-3-carboxylate (CID 143805450) is methyl (5E)-5-ethylidene-4-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl (5E)-5-ethylidene-4-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl (5E)-5-ethylidene-4-methyl-4H-pyran-3-carboxylate is C/C=C1/COC=C(C(=O)OC)C1C.
What is the InChIKey of methyl (5E)-5-ethylidene-4-methyl-4H-pyran-3-carboxylate?
The InChIKey is XRXJDGYLXSTTJR-YWEYNIOJSA-N. The full InChI is InChI=1S/C10H14O3/c1-4-8-5-13-6-9(7(8)2)10(11)12-3/h4,6-7H,5H2,1-3H3/b8-4-.
What are the key properties of methyl (5E)-5-ethylidene-4-methyl-4H-pyran-3-carboxylate?
methyl (5E)-5-ethylidene-4-methyl-4H-pyran-3-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-5-ethylidene-4-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 143805450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).