2-ethoxycarbonyl-2-phenylhex-5-ynoic acid

C15H16O4 — CID 103974572

IUPAC2-ethoxycarbonyl-2-phenylhex-5-ynoic acid
SMILESC#CCCC(C(=O)O)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C15H16O4/c1-3-5-11-15(13(16)17,14(18)19-4-2)12-9-7-6-8-10-12/h1,6-10H,4-5,11H2,2H3,(H,16,17)
InChIKeyDZDYJMLLARPHMA-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.99
Rot. Bonds6

About 2-ethoxycarbonyl-2-phenylhex-5-ynoic acid

2-ethoxycarbonyl-2-phenylhex-5-ynoic acid (PubChem CID 103974572) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-phenylhex-5-ynoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-phenylhex-5-ynoic acid
PubChem CID103974572
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name2-ethoxycarbonyl-2-phenylhex-5-ynoic acid
SMILESC#CCCC(C(=O)O)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C15H16O4/c1-3-5-11-15(13(16)17,14(18)19-4-2)12-9-7-6-8-10-12/h1,6-10H,4-5,11H2,2H3,(H,16,17)
InChIKeyDZDYJMLLARPHMA-UHFFFAOYSA-N
XLogP1.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.99
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-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963
2-ethoxycarbonyl-4-hydroxy-2-phenylpentanoic acid
CID 113360489
ethyl 2-acetyl-4-oxo-2-phenylpentanoate
CID 68562528
diethyl 2-(2-isocyanoethyl)-2-phenylpropanedioate
CID 134872592
2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid
CID 103975020
sodium 2-ethoxycarbonyl-2-phenylbutanoate
CID 19003499
diethyl 2-(6-bromohexyl)-2-phenylpropanedioate
CID 154096027
2-ethoxycarbonyl-2-(3-methylphenyl)hexanoic acid
CID 103974851
2-(2-chlorophenyl)-2-ethoxycarbonylheptanoic acid
CID 103974913
3-ethoxy-2-(ethoxymethyl)-2-(2-methylphenyl)-3-oxopropanoic acid
CID 103985457
ethyl 4-cyano-2,2-diphenylbutanoate
CID 67358715
2-ethoxycarbonyl-2-(4-methylphenyl)hex-5-enoic acid
CID 103974719

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-phenylhex-5-ynoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-phenylhex-5-ynoic acid (CID 103974572) is 2-ethoxycarbonyl-2-phenylhex-5-ynoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-phenylhex-5-ynoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-phenylhex-5-ynoic acid is C#CCCC(C(=O)O)(C(=O)OCC)c1ccccc1.
What is the InChIKey of 2-ethoxycarbonyl-2-phenylhex-5-ynoic acid?
The InChIKey is DZDYJMLLARPHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-3-5-11-15(13(16)17,14(18)19-4-2)12-9-7-6-8-10-12/h1,6-10H,4-5,11H2,2H3,(H,16,17).
What are the key properties of 2-ethoxycarbonyl-2-phenylhex-5-ynoic acid?
2-ethoxycarbonyl-2-phenylhex-5-ynoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-phenylhex-5-ynoic acid is sourced from PubChem (CID 103974572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).