ethyl (E)-4-methoxy-2-methyl-3-phenylbut-2-enoate

C14H18O3 — CID 103465005

IUPACethyl (E)-4-methoxy-2-methyl-3-phenylbut-2-enoate
SMILESCCOC(=O)/C(C)=C(/COC)c1ccccc1
InChIInChI=1S/C14H18O3/c1-4-17-14(15)11(2)13(10-16-3)12-8-6-5-7-9-12/h5-9H,4,10H2,1-3H3/b13-11-
InChIKeyNVBDZLNYWPAXKR-QBFSEMIESA-N
MW234.29 g/mol
LogP2.67
Rot. Bonds5

About ethyl (E)-4-methoxy-2-methyl-3-phenylbut-2-enoate

ethyl (E)-4-methoxy-2-methyl-3-phenylbut-2-enoate (PubChem CID 103465005) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is ethyl (E)-4-methoxy-2-methyl-3-phenylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-methoxy-2-methyl-3-phenylbut-2-enoate
PubChem CID103465005
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nameethyl (E)-4-methoxy-2-methyl-3-phenylbut-2-enoate
SMILESCCOC(=O)/C(C)=C(/COC)c1ccccc1
InChIInChI=1S/C14H18O3/c1-4-17-14(15)11(2)13(10-16-3)12-8-6-5-7-9-12/h5-9H,4,10H2,1-3H3/b13-11-
InChIKeyNVBDZLNYWPAXKR-QBFSEMIESA-N
XLogP2.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-methyl-3-phenylpent-2-enoate
CID 11310524
ethyl (Z)-2-methyl-3-phenylpent-2-enoate
CID 15743107
ethyl (Z)-2-methyl-5-oxo-3-phenylhex-2-enoate
CID 101492463
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
ethyl (Z)-2-methyl-3-phenyl-3-sulfanylprop-2-enoate
CID 131879018
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl (E)-3-cyano-2-methyl-3-phenylprop-2-enoate
CID 11195261
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
ethyl 2,3-diphenylbut-2-enoate
CID 175493323
chloro 2-methyl-3-phenylpent-2-enoate
CID 174505232
ethyl 3,3-dichloro-2-phenylprop-2-enoate
CID 121217995
ethyl (E)-2-fluoro-3-phenylbut-2-enoate
CID 12705934

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-methoxy-2-methyl-3-phenylbut-2-enoate?
The IUPAC name of ethyl (E)-4-methoxy-2-methyl-3-phenylbut-2-enoate (CID 103465005) is ethyl (E)-4-methoxy-2-methyl-3-phenylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-methoxy-2-methyl-3-phenylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-methoxy-2-methyl-3-phenylbut-2-enoate is CCOC(=O)/C(C)=C(/COC)c1ccccc1.
What is the InChIKey of ethyl (E)-4-methoxy-2-methyl-3-phenylbut-2-enoate?
The InChIKey is NVBDZLNYWPAXKR-QBFSEMIESA-N. The full InChI is InChI=1S/C14H18O3/c1-4-17-14(15)11(2)13(10-16-3)12-8-6-5-7-9-12/h5-9H,4,10H2,1-3H3/b13-11-.
What are the key properties of ethyl (E)-4-methoxy-2-methyl-3-phenylbut-2-enoate?
ethyl (E)-4-methoxy-2-methyl-3-phenylbut-2-enoate has a molecular weight of 234.29 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-methoxy-2-methyl-3-phenylbut-2-enoate is sourced from PubChem (CID 103465005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).