methyl (E)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)-2-methylprop-2-enoate

C12H14O5 — CID 156581768

IUPACmethyl (E)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/c1cc(OC)c(C)c(=O)o1
InChIInChI=1S/C12H14O5/c1-7(11(13)16-4)5-9-6-10(15-3)8(2)12(14)17-9/h5-6H,1-4H3/b7-5+
InChIKeyHBWIAOXGERUDHM-FNORWQNLSA-N
MW238.24 g/mol
LogP1.53
Rot. Bonds3

About methyl (E)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)-2-methylprop-2-enoate

methyl (E)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)-2-methylprop-2-enoate (PubChem CID 156581768) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl (E)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)-2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)-2-methylprop-2-enoate
PubChem CID156581768
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namemethyl (E)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/c1cc(OC)c(C)c(=O)o1
InChIInChI=1S/C12H14O5/c1-7(11(13)16-4)5-9-6-10(15-3)8(2)12(14)17-9/h5-6H,1-4H3/b7-5+
InChIKeyHBWIAOXGERUDHM-FNORWQNLSA-N
XLogP1.53
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methoxy-5-methyl-6-oxopyran-2-yl)-2-methylprop-2-enoate?
The IUPAC name of methyl (E)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)-2-methylprop-2-enoate (CID 156581768) is methyl (E)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)-2-methylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)-2-methylprop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)-2-methylprop-2-enoate is COC(=O)/C(C)=C/c1cc(OC)c(C)c(=O)o1.
What is the InChIKey of methyl (E)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)-2-methylprop-2-enoate?
The InChIKey is HBWIAOXGERUDHM-FNORWQNLSA-N. The full InChI is InChI=1S/C12H14O5/c1-7(11(13)16-4)5-9-6-10(15-3)8(2)12(14)17-9/h5-6H,1-4H3/b7-5+.
What are the key properties of methyl (E)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)-2-methylprop-2-enoate?
methyl (E)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)-2-methylprop-2-enoate has a molecular weight of 238.24 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)-2-methylprop-2-enoate is sourced from PubChem (CID 156581768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).