methyl (2E,5E)-2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate

C14H14O4 — CID 101219426

IUPACmethyl (2E,5E)-2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate
SMILESCOC(=O)/C(=C\C(=O)/C=C/c1ccccc1)OC
InChIInChI=1S/C14H14O4/c1-17-13(14(16)18-2)10-12(15)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+,13-10+
InChIKeyZTNWJRLQUZKEDS-PEGOPYGQSA-N
MW246.26 g/mol
LogP1.97
Rot. Bonds5

About methyl (2E,5E)-2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate

methyl (2E,5E)-2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate (PubChem CID 101219426) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is methyl (2E,5E)-2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate.

Molecular Properties

Compound Namemethyl (2E,5E)-2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate
PubChem CID101219426
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Namemethyl (2E,5E)-2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate
SMILESCOC(=O)/C(=C\C(=O)/C=C/c1ccccc1)OC
InChIInChI=1S/C14H14O4/c1-17-13(14(16)18-2)10-12(15)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+,13-10+
InChIKeyZTNWJRLQUZKEDS-PEGOPYGQSA-N
XLogP1.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,5E)-2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate?
The IUPAC name of methyl (2E,5E)-2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate (CID 101219426) is methyl (2E,5E)-2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate.
What is the SMILES notation for methyl (2E,5E)-2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate?
The canonical SMILES for methyl (2E,5E)-2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate is COC(=O)/C(=C\C(=O)/C=C/c1ccccc1)OC.
What is the InChIKey of methyl (2E,5E)-2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate?
The InChIKey is ZTNWJRLQUZKEDS-PEGOPYGQSA-N. The full InChI is InChI=1S/C14H14O4/c1-17-13(14(16)18-2)10-12(15)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+,13-10+.
What are the key properties of methyl (2E,5E)-2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate?
methyl (2E,5E)-2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate has a molecular weight of 246.26 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5E)-2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate is sourced from PubChem (CID 101219426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).