ethyl 2-acetyl-3-(4-methoxyphenyl)pent-4-ynoate

C16H18O4 — CID 162719111

IUPACethyl 2-acetyl-3-(4-methoxyphenyl)pent-4-ynoate
SMILESC#CC(c1ccc(OC)cc1)C(C(C)=O)C(=O)OCC
InChIInChI=1S/C16H18O4/c1-5-14(12-7-9-13(19-4)10-8-12)15(11(3)17)16(18)20-6-2/h1,7-10,14-15H,6H2,2-4H3
InChIKeyYBLTZOYTQZGMKH-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.18
Rot. Bonds6

About ethyl 2-acetyl-3-(4-methoxyphenyl)pent-4-ynoate

ethyl 2-acetyl-3-(4-methoxyphenyl)pent-4-ynoate (PubChem CID 162719111) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl 2-acetyl-3-(4-methoxyphenyl)pent-4-ynoate.

Molecular Properties

Compound Nameethyl 2-acetyl-3-(4-methoxyphenyl)pent-4-ynoate
PubChem CID162719111
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Nameethyl 2-acetyl-3-(4-methoxyphenyl)pent-4-ynoate
SMILESC#CC(c1ccc(OC)cc1)C(C(C)=O)C(=O)OCC
InChIInChI=1S/C16H18O4/c1-5-14(12-7-9-13(19-4)10-8-12)15(11(3)17)16(18)20-6-2/h1,7-10,14-15H,6H2,2-4H3
InChIKeyYBLTZOYTQZGMKH-UHFFFAOYSA-N
XLogP2.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate
CID 10602909
1-[(1S,2R)-1-ethynyl-2-(4-methoxyphenyl)but-3-ynyl]-4-methoxybenzene
CID 132575101
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
diethyl 2-[(S)-(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]propanedioate
CID 7323007
ethyl 2-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-oxobutanoate
CID 71579305
diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069
ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035569
ethyl (2S)-3-acetyloxy-2-(4-methoxyphenyl)propanoate
CID 11346142
ethyl 4-amino-2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)butanoate
CID 10833035
ethyl (2R,3R)-2-amino-3-(4-methoxyphenyl)butanoate;ethyl (2S,3S)-2-amino-3-(4-methoxyphenyl)butanoate
CID 170905939
ethyl 3-(4-methoxyphenyl)-3-[methyl(prop-2-ynyl)amino]propanoate
CID 24987636

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-3-(4-methoxyphenyl)pent-4-ynoate?
The IUPAC name of ethyl 2-acetyl-3-(4-methoxyphenyl)pent-4-ynoate (CID 162719111) is ethyl 2-acetyl-3-(4-methoxyphenyl)pent-4-ynoate.
What is the SMILES notation for ethyl 2-acetyl-3-(4-methoxyphenyl)pent-4-ynoate?
The canonical SMILES for ethyl 2-acetyl-3-(4-methoxyphenyl)pent-4-ynoate is C#CC(c1ccc(OC)cc1)C(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetyl-3-(4-methoxyphenyl)pent-4-ynoate?
The InChIKey is YBLTZOYTQZGMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-5-14(12-7-9-13(19-4)10-8-12)15(11(3)17)16(18)20-6-2/h1,7-10,14-15H,6H2,2-4H3.
What are the key properties of ethyl 2-acetyl-3-(4-methoxyphenyl)pent-4-ynoate?
ethyl 2-acetyl-3-(4-methoxyphenyl)pent-4-ynoate has a molecular weight of 274.32 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-3-(4-methoxyphenyl)pent-4-ynoate is sourced from PubChem (CID 162719111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).