but-3-ynyl 3-(4-ethoxyphenyl)prop-2-enoate

C15H16O3 — CID 76868723

IUPACbut-3-ynyl 3-(4-ethoxyphenyl)prop-2-enoate
SMILESC#CCCOC(=O)C=Cc1ccc(OCC)cc1
InChIInChI=1S/C15H16O3/c1-3-5-12-18-15(16)11-8-13-6-9-14(10-7-13)17-4-2/h1,6-11H,4-5,12H2,2H3
InChIKeyLCFTZUIMGNSHGQ-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.66
Rot. Bonds6

About but-3-ynyl 3-(4-ethoxyphenyl)prop-2-enoate

but-3-ynyl 3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 76868723) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is but-3-ynyl 3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namebut-3-ynyl 3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID76868723
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Namebut-3-ynyl 3-(4-ethoxyphenyl)prop-2-enoate
SMILESC#CCCOC(=O)C=Cc1ccc(OCC)cc1
InChIInChI=1S/C15H16O3/c1-3-5-12-18-15(16)11-8-13-6-9-14(10-7-13)17-4-2/h1,6-11H,4-5,12H2,2H3
InChIKeyLCFTZUIMGNSHGQ-UHFFFAOYSA-N
XLogP2.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 14030026
6-prop-2-enoyloxyhexyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 134454514
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
2-(4-methyl-1,3-thiazol-5-yl)ethyl 3-(4-ethoxyphenyl)prop-2-enoate
CID 78782493
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
2-(4-ethoxyphenoxy)ethyl 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 4566695
tert-butyl (E)-3-(4-ethoxyphenyl)prop-2-eneperoxoate
CID 142376825
but-3-ynyl (E)-3-(3-cyanophenyl)prop-2-enoate
CID 60562596
(3-methyloxetan-3-yl)methyl 3-(4-ethoxyphenyl)prop-2-enoate
CID 76870391
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003

Frequently Asked Questions

What is the IUPAC name of but-3-ynyl 3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of but-3-ynyl 3-(4-ethoxyphenyl)prop-2-enoate (CID 76868723) is but-3-ynyl 3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for but-3-ynyl 3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for but-3-ynyl 3-(4-ethoxyphenyl)prop-2-enoate is C#CCCOC(=O)C=Cc1ccc(OCC)cc1.
What is the InChIKey of but-3-ynyl 3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is LCFTZUIMGNSHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-3-5-12-18-15(16)11-8-13-6-9-14(10-7-13)17-4-2/h1,6-11H,4-5,12H2,2H3.
What are the key properties of but-3-ynyl 3-(4-ethoxyphenyl)prop-2-enoate?
but-3-ynyl 3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 244.29 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl 3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 76868723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).