methyl (E)-2-methoxy-4-phenylbut-2-enoate

C12H14O3 — CID 11171761

IUPACmethyl (E)-2-methoxy-4-phenylbut-2-enoate
SMILESCOC(=O)/C(=C\Cc1ccccc1)OC
InChIInChI=1S/C12H14O3/c1-14-11(12(13)15-2)9-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/b11-9+
InChIKeyHBAZWDSLFPLJAT-PKNBQFBNSA-N
MW206.24 g/mol
LogP1.93
Rot. Bonds4

About methyl (E)-2-methoxy-4-phenylbut-2-enoate

methyl (E)-2-methoxy-4-phenylbut-2-enoate (PubChem CID 11171761) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is methyl (E)-2-methoxy-4-phenylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methoxy-4-phenylbut-2-enoate
PubChem CID11171761
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Namemethyl (E)-2-methoxy-4-phenylbut-2-enoate
SMILESCOC(=O)/C(=C\Cc1ccccc1)OC
InChIInChI=1S/C12H14O3/c1-14-11(12(13)15-2)9-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/b11-9+
InChIKeyHBAZWDSLFPLJAT-PKNBQFBNSA-N
XLogP1.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

methyl hydrogen carbonate;2-phenylacetaldehyde
CID 175092622
tert-butyl (E)-2-hydroxy-4-phenylbut-2-enoate
CID 70989975
methyl 2-methyl-4-phenylbut-2-eneperoxoate
CID 173164864
tert-butyl (E)-2-methyl-4-phenylbut-2-enoate
CID 10857330
methyl 2-benzylprop-2-enoate
CID 575761
bis(trifluoromethyl) 2-(2-phenylethylidene)butanedioate
CID 123782217
dimethyl (Z)-2-phenylmethoxybut-2-enedioate
CID 10988690
tert-butyl 4-phenyl-2-propan-2-ylbut-2-enoate
CID 54019128
ethyl (Z)-3-chloro-5-phenylpent-3-enoate
CID 101341488
phenyl 2-methyl-4-phenylbut-2-enoate
CID 174690725
benzyl 2-methyl-4-phenylbut-2-enoate
CID 56992383
3,3-diethoxyprop-2-enylbenzene
CID 68782187

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-methoxy-4-phenylbut-2-enoate?
The IUPAC name of methyl (E)-2-methoxy-4-phenylbut-2-enoate (CID 11171761) is methyl (E)-2-methoxy-4-phenylbut-2-enoate.
What is the SMILES notation for methyl (E)-2-methoxy-4-phenylbut-2-enoate?
The canonical SMILES for methyl (E)-2-methoxy-4-phenylbut-2-enoate is COC(=O)/C(=C\Cc1ccccc1)OC.
What is the InChIKey of methyl (E)-2-methoxy-4-phenylbut-2-enoate?
The InChIKey is HBAZWDSLFPLJAT-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H14O3/c1-14-11(12(13)15-2)9-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/b11-9+.
What are the key properties of methyl (E)-2-methoxy-4-phenylbut-2-enoate?
methyl (E)-2-methoxy-4-phenylbut-2-enoate has a molecular weight of 206.24 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methoxy-4-phenylbut-2-enoate is sourced from PubChem (CID 11171761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).