methyl (E)-3-[(E)-3-phenylprop-2-enoxy]prop-2-enoate

C13H14O3 — CID 170900338

IUPACmethyl (E)-3-[(E)-3-phenylprop-2-enoxy]prop-2-enoate
SMILESCOC(=O)/C=C/OC/C=C/c1ccccc1
InChIInChI=1S/C13H14O3/c1-15-13(14)9-11-16-10-5-8-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3/b8-5+,11-9+
InChIKeyJMNWLHAKINKBAF-OSODFHRSSA-N
MW218.25 g/mol
LogP2.40
Rot. Bonds5

About methyl (E)-3-[(E)-3-phenylprop-2-enoxy]prop-2-enoate

methyl (E)-3-[(E)-3-phenylprop-2-enoxy]prop-2-enoate (PubChem CID 170900338) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is methyl (E)-3-[(E)-3-phenylprop-2-enoxy]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(E)-3-phenylprop-2-enoxy]prop-2-enoate
PubChem CID170900338
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Namemethyl (E)-3-[(E)-3-phenylprop-2-enoxy]prop-2-enoate
SMILESCOC(=O)/C=C/OC/C=C/c1ccccc1
InChIInChI=1S/C13H14O3/c1-15-13(14)9-11-16-10-5-8-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3/b8-5+,11-9+
InChIKeyJMNWLHAKINKBAF-OSODFHRSSA-N
XLogP2.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[(E)-3-phenylprop-2-enoxy]prop-2-enoate
CID 14940603
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
[(E)-3-[(E)-but-1-enoxy]prop-1-enyl]benzene
CID 10726289
bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate
CID 70543374
methyl 4-oxo-6-phenylhexa-2,5-dienoate
CID 57362438
[(E)-3-phenylprop-2-enyl] (E)-but-2-enoate
CID 20693228
N-[2-[(E)-3-phenylprop-2-enoxy]phenyl]acetamide
CID 13123868
(E)-5-[(E)-3-phenylprop-2-enoxy]pent-3-en-2-one
CID 11310468
dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
CID 19966781
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
methane;3-phenylprop-2-enyl acetate
CID 161251880
methyl 3-[(2-hydroxyphenyl)methoxy]prop-2-enoate
CID 175134409

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(E)-3-phenylprop-2-enoxy]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(E)-3-phenylprop-2-enoxy]prop-2-enoate (CID 170900338) is methyl (E)-3-[(E)-3-phenylprop-2-enoxy]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(E)-3-phenylprop-2-enoxy]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(E)-3-phenylprop-2-enoxy]prop-2-enoate is COC(=O)/C=C/OC/C=C/c1ccccc1.
What is the InChIKey of methyl (E)-3-[(E)-3-phenylprop-2-enoxy]prop-2-enoate?
The InChIKey is JMNWLHAKINKBAF-OSODFHRSSA-N. The full InChI is InChI=1S/C13H14O3/c1-15-13(14)9-11-16-10-5-8-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3/b8-5+,11-9+.
What are the key properties of methyl (E)-3-[(E)-3-phenylprop-2-enoxy]prop-2-enoate?
methyl (E)-3-[(E)-3-phenylprop-2-enoxy]prop-2-enoate has a molecular weight of 218.25 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(E)-3-phenylprop-2-enoxy]prop-2-enoate is sourced from PubChem (CID 170900338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).