methyl (2R)-3-methyl-2-[(E)-3-phenylprop-2-enoyl]oxybutanoate

C15H18O4 — CID 6439256

IUPACmethyl (2R)-3-methyl-2-[(E)-3-phenylprop-2-enoyl]oxybutanoate
SMILESCOC(=O)[C@H](OC(=O)/C=C/c1ccccc1)C(C)C
InChIInChI=1S/C15H18O4/c1-11(2)14(15(17)18-3)19-13(16)10-9-12-7-5-4-6-8-12/h4-11,14H,1-3H3/b10-9+/t14-/m1/s1
InChIKeyNCJSZYDXLJIVHG-ATWMFIQVSA-N
MW262.31 g/mol
LogP2.44
Rot. Bonds5

About methyl (2R)-3-methyl-2-[(E)-3-phenylprop-2-enoyl]oxybutanoate

methyl (2R)-3-methyl-2-[(E)-3-phenylprop-2-enoyl]oxybutanoate (PubChem CID 6439256) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl (2R)-3-methyl-2-[(E)-3-phenylprop-2-enoyl]oxybutanoate.

Molecular Properties

Compound Namemethyl (2R)-3-methyl-2-[(E)-3-phenylprop-2-enoyl]oxybutanoate
PubChem CID6439256
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Namemethyl (2R)-3-methyl-2-[(E)-3-phenylprop-2-enoyl]oxybutanoate
SMILESCOC(=O)[C@H](OC(=O)/C=C/c1ccccc1)C(C)C
InChIInChI=1S/C15H18O4/c1-11(2)14(15(17)18-3)19-13(16)10-9-12-7-5-4-6-8-12/h4-11,14H,1-3H3/b10-9+/t14-/m1/s1
InChIKeyNCJSZYDXLJIVHG-ATWMFIQVSA-N
XLogP2.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2R)-3-methyl-2-[(E)-3-phenylprop-2-enoyl]oxybutanoate?
The IUPAC name of methyl (2R)-3-methyl-2-[(E)-3-phenylprop-2-enoyl]oxybutanoate (CID 6439256) is methyl (2R)-3-methyl-2-[(E)-3-phenylprop-2-enoyl]oxybutanoate.
What is the SMILES notation for methyl (2R)-3-methyl-2-[(E)-3-phenylprop-2-enoyl]oxybutanoate?
The canonical SMILES for methyl (2R)-3-methyl-2-[(E)-3-phenylprop-2-enoyl]oxybutanoate is COC(=O)[C@H](OC(=O)/C=C/c1ccccc1)C(C)C.
What is the InChIKey of methyl (2R)-3-methyl-2-[(E)-3-phenylprop-2-enoyl]oxybutanoate?
The InChIKey is NCJSZYDXLJIVHG-ATWMFIQVSA-N. The full InChI is InChI=1S/C15H18O4/c1-11(2)14(15(17)18-3)19-13(16)10-9-12-7-5-4-6-8-12/h4-11,14H,1-3H3/b10-9+/t14-/m1/s1.
What are the key properties of methyl (2R)-3-methyl-2-[(E)-3-phenylprop-2-enoyl]oxybutanoate?
methyl (2R)-3-methyl-2-[(E)-3-phenylprop-2-enoyl]oxybutanoate has a molecular weight of 262.31 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-methyl-2-[(E)-3-phenylprop-2-enoyl]oxybutanoate is sourced from PubChem (CID 6439256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).