sodium 2-ethoxycarbonyl-2-phenylbutanoate

C13H15NaO4 — CID 19003499

IUPACsodium 2-ethoxycarbonyl-2-phenylbutanoate
SMILESCCOC(=O)C(CC)(C(=O)[O-])c1ccccc1.[Na+]
InChIInChI=1S/C13H16O4.Na/c1-3-13(11(14)15,12(16)17-4-2)10-8-6-5-7-9-10;/h5-9H,3-4H2,1-2H3,(H,14,15);/q;+1/p-1
InChIKeyYOYPSUIKKWUMGI-UHFFFAOYSA-M
MW258.25 g/mol
LogP-2.35
Rot. Bonds5

About sodium 2-ethoxycarbonyl-2-phenylbutanoate

sodium 2-ethoxycarbonyl-2-phenylbutanoate (PubChem CID 19003499) has the molecular formula C13H15NaO4 and a molecular weight of 258.25 g/mol. Its IUPAC name is sodium 2-ethoxycarbonyl-2-phenylbutanoate.

Molecular Properties

Compound Namesodium 2-ethoxycarbonyl-2-phenylbutanoate
PubChem CID19003499
Molecular FormulaC13H15NaO4
Molecular Weight258.25 g/mol
Exact Mass258.09
IUPAC Namesodium 2-ethoxycarbonyl-2-phenylbutanoate
SMILESCCOC(=O)C(CC)(C(=O)[O-])c1ccccc1.[Na+]
InChIInChI=1S/C13H16O4.Na/c1-3-13(11(14)15,12(16)17-4-2)10-8-6-5-7-9-10;/h5-9H,3-4H2,1-2H3,(H,14,15);/q;+1/p-1
InChIKeyYOYPSUIKKWUMGI-UHFFFAOYSA-M
XLogP-2.35
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 5-2.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963
ethyl 2-acetyl-4-oxo-2-phenylpentanoate
CID 68562528
ethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate
CID 13010841
bis(2-methylpropyl) 2-ethyl-2-phenylpropanedioate
CID 118088367
diethyl 2-(2-isocyanoethyl)-2-phenylpropanedioate
CID 134872592
2-ethoxycarbonyl-4-hydroxy-2-phenylpentanoic acid
CID 113360489
3-ethoxycarbonyl-3-phenylpentanoic acid
CID 175261723
diethyl 2-phenyl-2-[(Z)-3-phenylprop-2-enyl]propanedioate
CID 134872871
diethyl 2-(6-bromohexyl)-2-phenylpropanedioate
CID 154096027
2-ethoxycarbonyl-2-phenylhex-5-ynoic acid
CID 103974572
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817

Frequently Asked Questions

What is the IUPAC name of sodium 2-ethoxycarbonyl-2-phenylbutanoate?
The IUPAC name of sodium 2-ethoxycarbonyl-2-phenylbutanoate (CID 19003499) is sodium 2-ethoxycarbonyl-2-phenylbutanoate.
What is the SMILES notation for sodium 2-ethoxycarbonyl-2-phenylbutanoate?
The canonical SMILES for sodium 2-ethoxycarbonyl-2-phenylbutanoate is CCOC(=O)C(CC)(C(=O)[O-])c1ccccc1.[Na+].
What is the InChIKey of sodium 2-ethoxycarbonyl-2-phenylbutanoate?
The InChIKey is YOYPSUIKKWUMGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16O4.Na/c1-3-13(11(14)15,12(16)17-4-2)10-8-6-5-7-9-10;/h5-9H,3-4H2,1-2H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 2-ethoxycarbonyl-2-phenylbutanoate?
sodium 2-ethoxycarbonyl-2-phenylbutanoate has a molecular weight of 258.25 g/mol, XLogP of -2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-ethoxycarbonyl-2-phenylbutanoate is sourced from PubChem (CID 19003499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).