2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid

C16H18O4 — CID 103974517

IUPAC2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid
SMILESCCOC(=O)C(CC)(CC#Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H18O4/c1-3-16(14(17)18,15(19)20-4-2)12-8-11-13-9-6-5-7-10-13/h5-7,9-10H,3-4,12H2,1-2H3,(H,17,18)
InChIKeyFTKQXFKFIIVTTA-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.47
Rot. Bonds5

About 2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid

2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid (PubChem CID 103974517) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid
PubChem CID103974517
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid
SMILESCCOC(=O)C(CC)(CC#Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H18O4/c1-3-16(14(17)18,15(19)20-4-2)12-8-11-13-9-6-5-7-10-13/h5-7,9-10H,3-4,12H2,1-2H3,(H,17,18)
InChIKeyFTKQXFKFIIVTTA-UHFFFAOYSA-N
XLogP2.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

diethyl 2-[(Z)-4-bromobut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
CID 177389121
ethyl 2-cyano-2-methyl-5-phenylpent-4-ynoate
CID 114290148
diethyl 2-formamido-2-(3-phenylprop-2-ynyl)propanedioate
CID 131843012
diethyl 2-[3-(2-methylphenyl)prop-2-ynyl]-2-prop-2-ynylpropanedioate
CID 135080070
diethyl 2,2-bis[5-(3-methylphenyl)penta-2,4-diynyl]propanedioate
CID 138975409
dimethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate
CID 11196924
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
2-methoxycarbonyl-2-methyl-5-phenylpent-4-ynoic acid
CID 114899644
dimethyl 2-[3-(2-ethynylphenyl)prop-2-ynyl]-2-(3-phenylprop-2-ynyl)propanedioate
CID 102296955
dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
CID 11220803
dimethyl 2-(oxiran-2-ylmethyl)-2-(3-phenylprop-2-ynyl)propanedioate
CID 53483376
1-[2-[4,4-bis(ethoxycarbonyl)-7-phenylhepta-1,6-diynyl]phenyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]methanimine oxide
CID 139254329

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid (CID 103974517) is 2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid is CCOC(=O)C(CC)(CC#Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid?
The InChIKey is FTKQXFKFIIVTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-3-16(14(17)18,15(19)20-4-2)12-8-11-13-9-6-5-7-10-13/h5-7,9-10H,3-4,12H2,1-2H3,(H,17,18).
What are the key properties of 2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid?
2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid is sourced from PubChem (CID 103974517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).