ethyl (3E)-4-(2-phenylethynyl)-3-prop-2-enylhexa-3,5-dienoate

C19H20O2 — CID 134957937

IUPACethyl (3E)-4-(2-phenylethynyl)-3-prop-2-enylhexa-3,5-dienoate
SMILESC=CC/C(CC(=O)OCC)=C(\C#Cc1ccccc1)C=C
InChIInChI=1S/C19H20O2/c1-4-10-18(15-19(20)21-6-3)17(5-2)14-13-16-11-8-7-9-12-16/h4-5,7-9,11-12H,1-2,6,10,15H2,3H3/b18-17+
InChIKeyMYFFDNSHHKHFIC-ISLYRVAYSA-N
MW280.37 g/mol
LogP4.05
Rot. Bonds6

About ethyl (3E)-4-(2-phenylethynyl)-3-prop-2-enylhexa-3,5-dienoate

ethyl (3E)-4-(2-phenylethynyl)-3-prop-2-enylhexa-3,5-dienoate (PubChem CID 134957937) has the molecular formula C19H20O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is ethyl (3E)-4-(2-phenylethynyl)-3-prop-2-enylhexa-3,5-dienoate.

Molecular Properties

Compound Nameethyl (3E)-4-(2-phenylethynyl)-3-prop-2-enylhexa-3,5-dienoate
PubChem CID134957937
Molecular FormulaC19H20O2
Molecular Weight280.37 g/mol
Exact Mass280.15
IUPAC Nameethyl (3E)-4-(2-phenylethynyl)-3-prop-2-enylhexa-3,5-dienoate
SMILESC=CC/C(CC(=O)OCC)=C(\C#Cc1ccccc1)C=C
InChIInChI=1S/C19H20O2/c1-4-10-18(15-19(20)21-6-3)17(5-2)14-13-16-11-8-7-9-12-16/h4-5,7-9,11-12H,1-2,6,10,15H2,3H3/b18-17+
InChIKeyMYFFDNSHHKHFIC-ISLYRVAYSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-oxo-4-phenylhept-6-enoate
CID 11746930
benzonitrile;ethyl 3-oxobutanoate
CID 174248493
ethyl 5-(3-phenylprop-2-ynoyloxy)pentanoate
CID 56964329
CID 6332799
CID 6332799
ethyl 3-phenylhex-5-enoate
CID 11481375
ethyl 2-[3-phenylprop-2-ynoyl(propan-2-yl)amino]acetate
CID 61021309
ethyl (Z)-3-phenylpent-3-enoate
CID 134988020
ethyl 2-[3-phenylprop-2-ynoyl(propyl)amino]acetate
CID 61008491
1-O-ethyl 3-O-[1-(2-phenylethynyl)cyclohexyl] propanedioate
CID 10859980
ethyl 3,5-dioxo-5-phenylpentanoate
CID 14099759
ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate
CID 154694040
1-O-benzyl 4-O-ethyl 2-ethenylidenebutanedioate
CID 86074965

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-4-(2-phenylethynyl)-3-prop-2-enylhexa-3,5-dienoate?
The IUPAC name of ethyl (3E)-4-(2-phenylethynyl)-3-prop-2-enylhexa-3,5-dienoate (CID 134957937) is ethyl (3E)-4-(2-phenylethynyl)-3-prop-2-enylhexa-3,5-dienoate.
What is the SMILES notation for ethyl (3E)-4-(2-phenylethynyl)-3-prop-2-enylhexa-3,5-dienoate?
The canonical SMILES for ethyl (3E)-4-(2-phenylethynyl)-3-prop-2-enylhexa-3,5-dienoate is C=CC/C(CC(=O)OCC)=C(\C#Cc1ccccc1)C=C.
What is the InChIKey of ethyl (3E)-4-(2-phenylethynyl)-3-prop-2-enylhexa-3,5-dienoate?
The InChIKey is MYFFDNSHHKHFIC-ISLYRVAYSA-N. The full InChI is InChI=1S/C19H20O2/c1-4-10-18(15-19(20)21-6-3)17(5-2)14-13-16-11-8-7-9-12-16/h4-5,7-9,11-12H,1-2,6,10,15H2,3H3/b18-17+.
What are the key properties of ethyl (3E)-4-(2-phenylethynyl)-3-prop-2-enylhexa-3,5-dienoate?
ethyl (3E)-4-(2-phenylethynyl)-3-prop-2-enylhexa-3,5-dienoate has a molecular weight of 280.37 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-4-(2-phenylethynyl)-3-prop-2-enylhexa-3,5-dienoate is sourced from PubChem (CID 134957937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).