ethyl (Z)-2-methyl-3-(4-propan-2-ylphenyl)but-2-enoate

C16H22O2 — CID 113420097

IUPACethyl (Z)-2-methyl-3-(4-propan-2-ylphenyl)but-2-enoate
SMILESCCOC(=O)/C(C)=C(/C)c1ccc(C(C)C)cc1
InChIInChI=1S/C16H22O2/c1-6-18-16(17)13(5)12(4)15-9-7-14(8-10-15)11(2)3/h7-11H,6H2,1-5H3/b13-12-
InChIKeyWCHAJEGKGIXOMM-SEYXRHQNSA-N
MW246.35 g/mol
LogP4.17
Rot. Bonds4

About ethyl (Z)-2-methyl-3-(4-propan-2-ylphenyl)but-2-enoate

ethyl (Z)-2-methyl-3-(4-propan-2-ylphenyl)but-2-enoate (PubChem CID 113420097) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is ethyl (Z)-2-methyl-3-(4-propan-2-ylphenyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-methyl-3-(4-propan-2-ylphenyl)but-2-enoate
PubChem CID113420097
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Nameethyl (Z)-2-methyl-3-(4-propan-2-ylphenyl)but-2-enoate
SMILESCCOC(=O)/C(C)=C(/C)c1ccc(C(C)C)cc1
InChIInChI=1S/C16H22O2/c1-6-18-16(17)13(5)12(4)15-9-7-14(8-10-15)11(2)3/h7-11H,6H2,1-5H3/b13-12-
InChIKeyWCHAJEGKGIXOMM-SEYXRHQNSA-N
XLogP4.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(4-hydroxyphenyl)-2-methylbut-2-enoate
CID 146646679
ethyl (E)-3-(4-methoxyphenyl)-2-methylbut-2-enoate
CID 14981539
ethyl (2R)-2-hydroxy-2-(4-propan-2-ylphenyl)acetate
CID 12717588
ethyl (Z)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enoate
CID 58288185
ethyl 2-(4-propan-2-ylphenyl)pentanoate
CID 83042532
butan-2-one;1-methyl-4-propan-2-ylbenzene
CID 163264285
ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954393
ethyl 3,3-dimethyl-2-(4-propan-2-ylphenyl)butanoate
CID 167383651
ethane;propyl 4-propan-2-ylbenzoate
CID 164925093
[(1R)-3-ethoxy-3-oxo-1-(4-propan-2-ylphenyl)propyl]azanium
CID 7022712
ethane;1-(4-propan-2-ylphenyl)ethanone
CID 143075063
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-methyl-3-(4-propan-2-ylphenyl)but-2-enoate?
The IUPAC name of ethyl (Z)-2-methyl-3-(4-propan-2-ylphenyl)but-2-enoate (CID 113420097) is ethyl (Z)-2-methyl-3-(4-propan-2-ylphenyl)but-2-enoate.
What is the SMILES notation for ethyl (Z)-2-methyl-3-(4-propan-2-ylphenyl)but-2-enoate?
The canonical SMILES for ethyl (Z)-2-methyl-3-(4-propan-2-ylphenyl)but-2-enoate is CCOC(=O)/C(C)=C(/C)c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl (Z)-2-methyl-3-(4-propan-2-ylphenyl)but-2-enoate?
The InChIKey is WCHAJEGKGIXOMM-SEYXRHQNSA-N. The full InChI is InChI=1S/C16H22O2/c1-6-18-16(17)13(5)12(4)15-9-7-14(8-10-15)11(2)3/h7-11H,6H2,1-5H3/b13-12-.
What are the key properties of ethyl (Z)-2-methyl-3-(4-propan-2-ylphenyl)but-2-enoate?
ethyl (Z)-2-methyl-3-(4-propan-2-ylphenyl)but-2-enoate has a molecular weight of 246.35 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-methyl-3-(4-propan-2-ylphenyl)but-2-enoate is sourced from PubChem (CID 113420097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).