ethyl (E)-2,2-dimethyl-3-oxo-5-phenylpent-4-enoate

C15H18O3 — CID 102065413

IUPACethyl (E)-2,2-dimethyl-3-oxo-5-phenylpent-4-enoate
SMILESCCOC(=O)C(C)(C)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C15H18O3/c1-4-18-14(17)15(2,3)13(16)11-10-12-8-6-5-7-9-12/h5-11H,4H2,1-3H3/b11-10+
InChIKeySHPZYQZDAPETTN-ZHACJKMWSA-N
MW246.31 g/mol
LogP2.86
Rot. Bonds5

About ethyl (E)-2,2-dimethyl-3-oxo-5-phenylpent-4-enoate

ethyl (E)-2,2-dimethyl-3-oxo-5-phenylpent-4-enoate (PubChem CID 102065413) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is ethyl (E)-2,2-dimethyl-3-oxo-5-phenylpent-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2,2-dimethyl-3-oxo-5-phenylpent-4-enoate
PubChem CID102065413
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Nameethyl (E)-2,2-dimethyl-3-oxo-5-phenylpent-4-enoate
SMILESCCOC(=O)C(C)(C)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C15H18O3/c1-4-18-14(17)15(2,3)13(16)11-10-12-8-6-5-7-9-12/h5-11H,4H2,1-3H3/b11-10+
InChIKeySHPZYQZDAPETTN-ZHACJKMWSA-N
XLogP2.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-methyl-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 10957226
ethyl 3-hydroxy-3-methyl-5-phenylpent-4-enoate
CID 66650377
ethyl carbamate;(E)-3-phenylprop-2-enoic acid
CID 70467325
ethyl acetate;(Z)-3-phenylprop-2-enoic acid
CID 174849368
diethyl 2-methyl-2-[3-(2-phenylethenyl)phenyl]propanedioate
CID 71380723
ethyl 2-methylidene-4-phenylbut-3-enoate
CID 54282000
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
ethyl acetate;stilbene
CID 159556390
ethyl carbamate;stilbene
CID 175156091
ethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 56851553
ethyl (E)-2,4-dioxo-6-phenylhex-5-enoate
CID 5374346
diethyl 2-phenyl-2-[(Z)-3-phenylprop-2-enyl]propanedioate
CID 134872871

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,2-dimethyl-3-oxo-5-phenylpent-4-enoate?
The IUPAC name of ethyl (E)-2,2-dimethyl-3-oxo-5-phenylpent-4-enoate (CID 102065413) is ethyl (E)-2,2-dimethyl-3-oxo-5-phenylpent-4-enoate.
What is the SMILES notation for ethyl (E)-2,2-dimethyl-3-oxo-5-phenylpent-4-enoate?
The canonical SMILES for ethyl (E)-2,2-dimethyl-3-oxo-5-phenylpent-4-enoate is CCOC(=O)C(C)(C)C(=O)/C=C/c1ccccc1.
What is the InChIKey of ethyl (E)-2,2-dimethyl-3-oxo-5-phenylpent-4-enoate?
The InChIKey is SHPZYQZDAPETTN-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H18O3/c1-4-18-14(17)15(2,3)13(16)11-10-12-8-6-5-7-9-12/h5-11H,4H2,1-3H3/b11-10+.
What are the key properties of ethyl (E)-2,2-dimethyl-3-oxo-5-phenylpent-4-enoate?
ethyl (E)-2,2-dimethyl-3-oxo-5-phenylpent-4-enoate has a molecular weight of 246.31 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,2-dimethyl-3-oxo-5-phenylpent-4-enoate is sourced from PubChem (CID 102065413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).