methyl (2R,3Z,5E)-2-(hydroxymethyl)-3-methyl-6-phenylhexa-3,5-dienoate

C15H18O3 — CID 169491741

IUPACmethyl (2R,3Z,5E)-2-(hydroxymethyl)-3-methyl-6-phenylhexa-3,5-dienoate
SMILESCOC(=O)[C@@H](CO)/C(C)=C\C=C\c1ccccc1
InChIInChI=1S/C15H18O3/c1-12(14(11-16)15(17)18-2)7-6-10-13-8-4-3-5-9-13/h3-10,14,16H,11H2,1-2H3/b10-6+,12-7-/t14-/m0/s1
InChIKeyOPZOWDBOKUGKIA-IWSIVFRESA-N
MW246.31 g/mol
LogP2.43
Rot. Bonds5

About methyl (2R,3Z,5E)-2-(hydroxymethyl)-3-methyl-6-phenylhexa-3,5-dienoate

methyl (2R,3Z,5E)-2-(hydroxymethyl)-3-methyl-6-phenylhexa-3,5-dienoate (PubChem CID 169491741) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl (2R,3Z,5E)-2-(hydroxymethyl)-3-methyl-6-phenylhexa-3,5-dienoate.

Molecular Properties

Compound Namemethyl (2R,3Z,5E)-2-(hydroxymethyl)-3-methyl-6-phenylhexa-3,5-dienoate
PubChem CID169491741
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Namemethyl (2R,3Z,5E)-2-(hydroxymethyl)-3-methyl-6-phenylhexa-3,5-dienoate
SMILESCOC(=O)[C@@H](CO)/C(C)=C\C=C\c1ccccc1
InChIInChI=1S/C15H18O3/c1-12(14(11-16)15(17)18-2)7-6-10-13-8-4-3-5-9-13/h3-10,14,16H,11H2,1-2H3/b10-6+,12-7-/t14-/m0/s1
InChIKeyOPZOWDBOKUGKIA-IWSIVFRESA-N
XLogP2.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3Z,5E)-2-(hydroxymethyl)-3-methyl-6-phenylhexa-3,5-dienoate?
The IUPAC name of methyl (2R,3Z,5E)-2-(hydroxymethyl)-3-methyl-6-phenylhexa-3,5-dienoate (CID 169491741) is methyl (2R,3Z,5E)-2-(hydroxymethyl)-3-methyl-6-phenylhexa-3,5-dienoate.
What is the SMILES notation for methyl (2R,3Z,5E)-2-(hydroxymethyl)-3-methyl-6-phenylhexa-3,5-dienoate?
The canonical SMILES for methyl (2R,3Z,5E)-2-(hydroxymethyl)-3-methyl-6-phenylhexa-3,5-dienoate is COC(=O)[C@@H](CO)/C(C)=C\C=C\c1ccccc1.
What is the InChIKey of methyl (2R,3Z,5E)-2-(hydroxymethyl)-3-methyl-6-phenylhexa-3,5-dienoate?
The InChIKey is OPZOWDBOKUGKIA-IWSIVFRESA-N. The full InChI is InChI=1S/C15H18O3/c1-12(14(11-16)15(17)18-2)7-6-10-13-8-4-3-5-9-13/h3-10,14,16H,11H2,1-2H3/b10-6+,12-7-/t14-/m0/s1.
What are the key properties of methyl (2R,3Z,5E)-2-(hydroxymethyl)-3-methyl-6-phenylhexa-3,5-dienoate?
methyl (2R,3Z,5E)-2-(hydroxymethyl)-3-methyl-6-phenylhexa-3,5-dienoate has a molecular weight of 246.31 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3Z,5E)-2-(hydroxymethyl)-3-methyl-6-phenylhexa-3,5-dienoate is sourced from PubChem (CID 169491741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).