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

C14H14O3 — CID 14030026

IUPACprop-2-ynyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
SMILESC#CCOC(=O)/C=C/c1ccc(OCC)cc1
InChIInChI=1S/C14H14O3/c1-3-11-17-14(15)10-7-12-5-8-13(9-6-12)16-4-2/h1,5-10H,4,11H2,2H3/b10-7+
InChIKeyPTRXQQJYHRAFNF-JXMROGBWSA-N
MW230.26 g/mol
LogP2.27
Rot. Bonds5

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

prop-2-ynyl (E)-3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 14030026) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is prop-2-ynyl (E)-3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameprop-2-ynyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID14030026
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Nameprop-2-ynyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
SMILESC#CCOC(=O)/C=C/c1ccc(OCC)cc1
InChIInChI=1S/C14H14O3/c1-3-11-17-14(15)10-7-12-5-8-13(9-6-12)16-4-2/h1,5-10H,4,11H2,2H3/b10-7+
InChIKeyPTRXQQJYHRAFNF-JXMROGBWSA-N
XLogP2.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

but-3-ynyl 3-(4-ethoxyphenyl)prop-2-enoate
CID 76868723
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
prop-2-ynyl (E)-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate
CID 91684590
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
6-prop-2-enoyloxyhexyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 134454514
tert-butyl (E)-3-(4-ethoxyphenyl)prop-2-eneperoxoate
CID 142376825
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
4-[3-(4-methoxyphenyl)prop-2-enoyloxy]but-2-ynyl 3-(4-methoxyphenyl)prop-2-enoate
CID 5113782
(3-methyloxetan-3-yl)methyl 3-(4-ethoxyphenyl)prop-2-enoate
CID 76870391
(E)-3-(4-ethoxyphenyl)-N,N-dimethylprop-2-enamide
CID 28639843
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

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of prop-2-ynyl (E)-3-(4-ethoxyphenyl)prop-2-enoate (CID 14030026) is prop-2-ynyl (E)-3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for prop-2-ynyl (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for prop-2-ynyl (E)-3-(4-ethoxyphenyl)prop-2-enoate is C#CCOC(=O)/C=C/c1ccc(OCC)cc1.
What is the InChIKey of prop-2-ynyl (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is PTRXQQJYHRAFNF-JXMROGBWSA-N. The full InChI is InChI=1S/C14H14O3/c1-3-11-17-14(15)10-7-12-5-8-13(9-6-12)16-4-2/h1,5-10H,4,11H2,2H3/b10-7+.
What are the key properties of prop-2-ynyl (E)-3-(4-ethoxyphenyl)prop-2-enoate?
prop-2-ynyl (E)-3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 230.26 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl (E)-3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 14030026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).