methyl (E)-5-(4-methoxyphenyl)pent-4-en-2-ynoate

C13H12O3 — CID 132552263

IUPACmethyl (E)-5-(4-methoxyphenyl)pent-4-en-2-ynoate
SMILESCOC(=O)C#C/C=C/c1ccc(OC)cc1
InChIInChI=1S/C13H12O3/c1-15-12-9-7-11(8-10-12)5-3-4-6-13(14)16-2/h3,5,7-10H,1-2H3/b5-3+
InChIKeyJVKISLADSTYACG-HWKANZROSA-N
MW216.24 g/mol
LogP1.88
Rot. Bonds2

About methyl (E)-5-(4-methoxyphenyl)pent-4-en-2-ynoate

methyl (E)-5-(4-methoxyphenyl)pent-4-en-2-ynoate (PubChem CID 132552263) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is methyl (E)-5-(4-methoxyphenyl)pent-4-en-2-ynoate.

Molecular Properties

Compound Namemethyl (E)-5-(4-methoxyphenyl)pent-4-en-2-ynoate
PubChem CID132552263
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Namemethyl (E)-5-(4-methoxyphenyl)pent-4-en-2-ynoate
SMILESCOC(=O)C#C/C=C/c1ccc(OC)cc1
InChIInChI=1S/C13H12O3/c1-15-12-9-7-11(8-10-12)5-3-4-6-13(14)16-2/h3,5,7-10H,1-2H3/b5-3+
InChIKeyJVKISLADSTYACG-HWKANZROSA-N
XLogP1.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-methoxyphenyl)-5-phenylpent-4-en-2-yn-1-one
CID 102363775
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
1-methoxy-4-[(Z)-4-(4-methoxyphenyl)but-1-en-3-ynyl]benzene
CID 11737150
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 142213169
methyl (4R)-4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate
CID 25259228
methoxycarbonyl 3-(4-methoxyphenyl)prop-2-enoate
CID 54117428
methyl 3-(4-methoxyphenyl)prop-2-eneperoxoate
CID 87945144

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-(4-methoxyphenyl)pent-4-en-2-ynoate?
The IUPAC name of methyl (E)-5-(4-methoxyphenyl)pent-4-en-2-ynoate (CID 132552263) is methyl (E)-5-(4-methoxyphenyl)pent-4-en-2-ynoate.
What is the SMILES notation for methyl (E)-5-(4-methoxyphenyl)pent-4-en-2-ynoate?
The canonical SMILES for methyl (E)-5-(4-methoxyphenyl)pent-4-en-2-ynoate is COC(=O)C#C/C=C/c1ccc(OC)cc1.
What is the InChIKey of methyl (E)-5-(4-methoxyphenyl)pent-4-en-2-ynoate?
The InChIKey is JVKISLADSTYACG-HWKANZROSA-N. The full InChI is InChI=1S/C13H12O3/c1-15-12-9-7-11(8-10-12)5-3-4-6-13(14)16-2/h3,5,7-10H,1-2H3/b5-3+.
What are the key properties of methyl (E)-5-(4-methoxyphenyl)pent-4-en-2-ynoate?
methyl (E)-5-(4-methoxyphenyl)pent-4-en-2-ynoate has a molecular weight of 216.24 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-(4-methoxyphenyl)pent-4-en-2-ynoate is sourced from PubChem (CID 132552263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).