2-cyano-3,3-diethyl-2-phenylpentanedioic acid

C16H19NO4 — CID 151689388

IUPAC2-cyano-3,3-diethyl-2-phenylpentanedioic acid
SMILESCCC(CC)(CC(=O)O)C(C#N)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H19NO4/c1-3-15(4-2,10-13(18)19)16(11-17,14(20)21)12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyRCFQUWKKQIWBFK-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.81
Rot. Bonds7

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

2-cyano-3,3-diethyl-2-phenylpentanedioic acid (PubChem CID 151689388) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-cyano-3,3-diethyl-2-phenylpentanedioic acid.

Molecular Properties

Compound Name2-cyano-3,3-diethyl-2-phenylpentanedioic acid
PubChem CID151689388
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-cyano-3,3-diethyl-2-phenylpentanedioic acid
SMILESCCC(CC)(CC(=O)O)C(C#N)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H19NO4/c1-3-15(4-2,10-13(18)19)16(11-17,14(20)21)12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyRCFQUWKKQIWBFK-UHFFFAOYSA-N
XLogP2.81
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyano-3,3-diethyl-2-phenylbutanedioic acid
CID 54145473
[(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
ethyl 3-cyano-2-hydroxy-2-phenylbut-3-enoate
CID 3640925
4-cyano-4-phenylheptanoic acid
CID 13260830
3-ethoxycarbonyl-3-phenylpentanoic acid
CID 175261723
ethyl 2,3-dicyano-2-ethyl-3-phenylbutanoate
CID 117065662
2-butyl-2-phenylpentanedioic acid
CID 67892428
2-acetyl-2-phenylpentanenitrile
CID 66432570
2-hydroxy-5-oxo-2-phenylhexanenitrile
CID 162400071
2,2-dicyano-N,N-dimethyl-2-phenylacetamide
CID 19919955

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3,3-diethyl-2-phenylpentanedioic acid?
The IUPAC name of 2-cyano-3,3-diethyl-2-phenylpentanedioic acid (CID 151689388) is 2-cyano-3,3-diethyl-2-phenylpentanedioic acid.
What is the SMILES notation for 2-cyano-3,3-diethyl-2-phenylpentanedioic acid?
The canonical SMILES for 2-cyano-3,3-diethyl-2-phenylpentanedioic acid is CCC(CC)(CC(=O)O)C(C#N)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-cyano-3,3-diethyl-2-phenylpentanedioic acid?
The InChIKey is RCFQUWKKQIWBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-3-15(4-2,10-13(18)19)16(11-17,14(20)21)12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-cyano-3,3-diethyl-2-phenylpentanedioic acid?
2-cyano-3,3-diethyl-2-phenylpentanedioic acid has a molecular weight of 289.33 g/mol, XLogP of 2.81, 7 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-phenylpentanedioic acid is sourced from PubChem (CID 151689388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).