methyl (E)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxopyran-2-yl]prop-2-enoate

C15H18O7 — CID 86605585

IUPACmethyl (E)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxopyran-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1occc(=O)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C15H18O7/c1-15(2,3)22-13(18)9-21-14-10(16)7-8-20-11(14)5-6-12(17)19-4/h5-8H,9H2,1-4H3/b6-5+
InChIKeyPSRLEWCGXTXUME-AATRIKPKSA-N
MW310.30 g/mol
LogP1.55
Rot. Bonds5

About methyl (E)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxopyran-2-yl]prop-2-enoate

methyl (E)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxopyran-2-yl]prop-2-enoate (PubChem CID 86605585) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is methyl (E)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxopyran-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxopyran-2-yl]prop-2-enoate
PubChem CID86605585
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Namemethyl (E)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxopyran-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1occc(=O)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C15H18O7/c1-15(2,3)22-13(18)9-21-14-10(16)7-8-20-11(14)5-6-12(17)19-4/h5-8H,9H2,1-4H3/b6-5+
InChIKeyPSRLEWCGXTXUME-AATRIKPKSA-N
XLogP1.55
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxopyran-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxopyran-2-yl]prop-2-enoate (CID 86605585) is methyl (E)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxopyran-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxopyran-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxopyran-2-yl]prop-2-enoate is COC(=O)/C=C/c1occc(=O)c1OCC(=O)OC(C)(C)C.
What is the InChIKey of methyl (E)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxopyran-2-yl]prop-2-enoate?
The InChIKey is PSRLEWCGXTXUME-AATRIKPKSA-N. The full InChI is InChI=1S/C15H18O7/c1-15(2,3)22-13(18)9-21-14-10(16)7-8-20-11(14)5-6-12(17)19-4/h5-8H,9H2,1-4H3/b6-5+.
What are the key properties of methyl (E)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxopyran-2-yl]prop-2-enoate?
methyl (E)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxopyran-2-yl]prop-2-enoate has a molecular weight of 310.30 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxopyran-2-yl]prop-2-enoate is sourced from PubChem (CID 86605585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).