2-cyano-3,3-diethyl-2-phenylbutanedioic acid

C15H17NO4 — CID 54145473

IUPAC2-cyano-3,3-diethyl-2-phenylbutanedioic acid
SMILESCCC(CC)(C(=O)O)C(C#N)(C(=O)O)c1ccccc1
InChIInChI=1S/C15H17NO4/c1-3-14(4-2,12(17)18)15(10-16,13(19)20)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyOEBSVJGGWVWSCZ-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.42
Rot. Bonds6

About 2-cyano-3,3-diethyl-2-phenylbutanedioic acid

2-cyano-3,3-diethyl-2-phenylbutanedioic acid (PubChem CID 54145473) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-cyano-3,3-diethyl-2-phenylbutanedioic acid.

Molecular Properties

Compound Name2-cyano-3,3-diethyl-2-phenylbutanedioic acid
PubChem CID54145473
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name2-cyano-3,3-diethyl-2-phenylbutanedioic acid
SMILESCCC(CC)(C(=O)O)C(C#N)(C(=O)O)c1ccccc1
InChIInChI=1S/C15H17NO4/c1-3-14(4-2,12(17)18)15(10-16,13(19)20)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyOEBSVJGGWVWSCZ-UHFFFAOYSA-N
XLogP2.42
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyano-3,3-diethyl-2-phenylpentanedioic acid
CID 151689388
2,2-diethyl-3-methyl-3-phenylbutanoic acid
CID 68577866
[(1S)-1-cyano-1-phenylpropyl] acetate
CID 102321496
methyl (2S)-2-cyano-2-phenylbutanoate
CID 12851218
2-hydroxy-2-(4-phenylphenyl)butanoic acid;hydrate
CID 117062352
2-phenoxy-2-phenylbutanoic acid;dihydrate
CID 20567349
2-acetyl-2-phenylpentanenitrile
CID 66432570
2-hydroxy-5-oxo-2-phenylhexanenitrile
CID 162400071
2,2-dicyano-N,N-dimethyl-2-phenylacetamide
CID 19919955
2-(dichloroamino)-2-phenylbutanoic acid
CID 87554429
3,3-dichloro-2-ethyl-2-(hydroxymethyl)-4-phenylbutanoic acid
CID 67745644
carbonic acid;1-phenylpropane-1,1-diol
CID 158239997

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3,3-diethyl-2-phenylbutanedioic acid?
The IUPAC name of 2-cyano-3,3-diethyl-2-phenylbutanedioic acid (CID 54145473) is 2-cyano-3,3-diethyl-2-phenylbutanedioic acid.
What is the SMILES notation for 2-cyano-3,3-diethyl-2-phenylbutanedioic acid?
The canonical SMILES for 2-cyano-3,3-diethyl-2-phenylbutanedioic acid is CCC(CC)(C(=O)O)C(C#N)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-cyano-3,3-diethyl-2-phenylbutanedioic acid?
The InChIKey is OEBSVJGGWVWSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-3-14(4-2,12(17)18)15(10-16,13(19)20)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-cyano-3,3-diethyl-2-phenylbutanedioic acid?
2-cyano-3,3-diethyl-2-phenylbutanedioic acid has a molecular weight of 275.30 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3,3-diethyl-2-phenylbutanedioic acid is sourced from PubChem (CID 54145473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).