methyl (2E)-3-[2-[(6-methoxy-3,4-dihydro-2H-pyran-4-yl)oxy]propan-2-yl]penta-2,4-dienoate

C15H22O5 — CID 10016622

IUPACmethyl (2E)-3-[2-[(6-methoxy-3,4-dihydro-2H-pyran-4-yl)oxy]propan-2-yl]penta-2,4-dienoate
SMILESC=C/C(=C\C(=O)OC)C(C)(C)OC1C=C(OC)OCC1
InChIInChI=1S/C15H22O5/c1-6-11(9-13(16)17-4)15(2,3)20-12-7-8-19-14(10-12)18-5/h6,9-10,12H,1,7-8H2,2-5H3/b11-9+
InChIKeyMIJDKNCYNYWHFS-PKNBQFBNSA-N
MW282.34 g/mol
LogP2.34
Rot. Bonds6

About methyl (2E)-3-[2-[(6-methoxy-3,4-dihydro-2H-pyran-4-yl)oxy]propan-2-yl]penta-2,4-dienoate

methyl (2E)-3-[2-[(6-methoxy-3,4-dihydro-2H-pyran-4-yl)oxy]propan-2-yl]penta-2,4-dienoate (PubChem CID 10016622) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl (2E)-3-[2-[(6-methoxy-3,4-dihydro-2H-pyran-4-yl)oxy]propan-2-yl]penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E)-3-[2-[(6-methoxy-3,4-dihydro-2H-pyran-4-yl)oxy]propan-2-yl]penta-2,4-dienoate
PubChem CID10016622
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namemethyl (2E)-3-[2-[(6-methoxy-3,4-dihydro-2H-pyran-4-yl)oxy]propan-2-yl]penta-2,4-dienoate
SMILESC=C/C(=C\C(=O)OC)C(C)(C)OC1C=C(OC)OCC1
InChIInChI=1S/C15H22O5/c1-6-11(9-13(16)17-4)15(2,3)20-12-7-8-19-14(10-12)18-5/h6,9-10,12H,1,7-8H2,2-5H3/b11-9+
InChIKeyMIJDKNCYNYWHFS-PKNBQFBNSA-N
XLogP2.34
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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Pestalotiopyrone F
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CID 145915996
(5s,7r)-7-Ethyl-4,5-dimethoxy-7-methyl-5,7-dihydro-2h-furo[3,4-b]pyran-2-one
CID 145915997
6-[(Z)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one
CID 162959203
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CID 163018705
4,7-Dimethoxy-7,8-dimethyl-5,8-dihydropyrano[4,3-b]pyran-2-one
CID 163063257
6-[(Z)-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one
CID 163192918

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-3-[2-[(6-methoxy-3,4-dihydro-2H-pyran-4-yl)oxy]propan-2-yl]penta-2,4-dienoate?
The IUPAC name of methyl (2E)-3-[2-[(6-methoxy-3,4-dihydro-2H-pyran-4-yl)oxy]propan-2-yl]penta-2,4-dienoate (CID 10016622) is methyl (2E)-3-[2-[(6-methoxy-3,4-dihydro-2H-pyran-4-yl)oxy]propan-2-yl]penta-2,4-dienoate.
What is the SMILES notation for methyl (2E)-3-[2-[(6-methoxy-3,4-dihydro-2H-pyran-4-yl)oxy]propan-2-yl]penta-2,4-dienoate?
The canonical SMILES for methyl (2E)-3-[2-[(6-methoxy-3,4-dihydro-2H-pyran-4-yl)oxy]propan-2-yl]penta-2,4-dienoate is C=C/C(=C\C(=O)OC)C(C)(C)OC1C=C(OC)OCC1.
What is the InChIKey of methyl (2E)-3-[2-[(6-methoxy-3,4-dihydro-2H-pyran-4-yl)oxy]propan-2-yl]penta-2,4-dienoate?
The InChIKey is MIJDKNCYNYWHFS-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H22O5/c1-6-11(9-13(16)17-4)15(2,3)20-12-7-8-19-14(10-12)18-5/h6,9-10,12H,1,7-8H2,2-5H3/b11-9+.
What are the key properties of methyl (2E)-3-[2-[(6-methoxy-3,4-dihydro-2H-pyran-4-yl)oxy]propan-2-yl]penta-2,4-dienoate?
methyl (2E)-3-[2-[(6-methoxy-3,4-dihydro-2H-pyran-4-yl)oxy]propan-2-yl]penta-2,4-dienoate has a molecular weight of 282.34 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-3-[2-[(6-methoxy-3,4-dihydro-2H-pyran-4-yl)oxy]propan-2-yl]penta-2,4-dienoate is sourced from PubChem (CID 10016622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).