2-cyano-5-ethyl-2-(2-ethylhexyl)-3,3-diphenylnonanoic acid

C32H45NO2 — CID 66702233

IUPAC2-cyano-5-ethyl-2-(2-ethylhexyl)-3,3-diphenylnonanoic acid
SMILESCCCCC(CC)CC(C#N)(C(=O)O)C(CC(CC)CCCC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H45NO2/c1-5-9-17-26(7-3)23-31(25-33,30(34)35)32(28-19-13-11-14-20-28,29-21-15-12-16-22-29)24-27(8-4)18-10-6-2/h11-16,19-22,26-27H,5-10,17-18,23-24H2,1-4H3,(H,34,35)
InChIKeyQSDPFWLBGUPPOQ-UHFFFAOYSA-N
MW475.72 g/mol
LogP8.78
Rot. Bonds16

About 2-cyano-5-ethyl-2-(2-ethylhexyl)-3,3-diphenylnonanoic acid

2-cyano-5-ethyl-2-(2-ethylhexyl)-3,3-diphenylnonanoic acid (PubChem CID 66702233) has the molecular formula C32H45NO2 and a molecular weight of 475.72 g/mol. Its IUPAC name is 2-cyano-5-ethyl-2-(2-ethylhexyl)-3,3-diphenylnonanoic acid.

Molecular Properties

Compound Name2-cyano-5-ethyl-2-(2-ethylhexyl)-3,3-diphenylnonanoic acid
PubChem CID66702233
Molecular FormulaC32H45NO2
Molecular Weight475.72 g/mol
Exact Mass475.35
IUPAC Name2-cyano-5-ethyl-2-(2-ethylhexyl)-3,3-diphenylnonanoic acid
SMILESCCCCC(CC)CC(C#N)(C(=O)O)C(CC(CC)CCCC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H45NO2/c1-5-9-17-26(7-3)23-31(25-33,30(34)35)32(28-19-13-11-14-20-28,29-21-15-12-16-22-29)24-27(8-4)18-10-6-2/h11-16,19-22,26-27H,5-10,17-18,23-24H2,1-4H3,(H,34,35)
InChIKeyQSDPFWLBGUPPOQ-UHFFFAOYSA-N
XLogP8.78
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.72
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(aminomethyl)-5-ethyl-3-phenylnonan-2-ol
CID 66432776
2-ethylhexyl 2-benzhydryl-2-cyanopentanoate
CID 70857192
2-ethylhexyl 2-cyano-2-methyl-3,3-diphenylpropanoate
CID 118643464
2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-3-phenylpropyl)butanedioic acid
CID 22289416
3-(2-butyloctylsulfanyl)-2-methyl-2-phenylpropanoic acid
CID 22908235
2,2-bis[(2S)-2-ethylhexyl]propane-1,3-diol
CID 23628776
2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid
CID 22289292
2-ethylhexyl 3-cyano-2,2-diphenylcyclopropane-1-carboxylate
CID 163749358
3-benzyl-5-ethylnonan-3-ol
CID 79007570
benzoic acid;2-ethylhexyl benzoate
CID 90214866
4-ethyl-1-phenyloctan-1-one
CID 63399594
benzoic acid;2-ethyl-N,N-dimethylhexan-1-amine
CID 175078681

Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-ethyl-2-(2-ethylhexyl)-3,3-diphenylnonanoic acid?
The IUPAC name of 2-cyano-5-ethyl-2-(2-ethylhexyl)-3,3-diphenylnonanoic acid (CID 66702233) is 2-cyano-5-ethyl-2-(2-ethylhexyl)-3,3-diphenylnonanoic acid.
What is the SMILES notation for 2-cyano-5-ethyl-2-(2-ethylhexyl)-3,3-diphenylnonanoic acid?
The canonical SMILES for 2-cyano-5-ethyl-2-(2-ethylhexyl)-3,3-diphenylnonanoic acid is CCCCC(CC)CC(C#N)(C(=O)O)C(CC(CC)CCCC)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-cyano-5-ethyl-2-(2-ethylhexyl)-3,3-diphenylnonanoic acid?
The InChIKey is QSDPFWLBGUPPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45NO2/c1-5-9-17-26(7-3)23-31(25-33,30(34)35)32(28-19-13-11-14-20-28,29-21-15-12-16-22-29)24-27(8-4)18-10-6-2/h11-16,19-22,26-27H,5-10,17-18,23-24H2,1-4H3,(H,34,35).
What are the key properties of 2-cyano-5-ethyl-2-(2-ethylhexyl)-3,3-diphenylnonanoic acid?
2-cyano-5-ethyl-2-(2-ethylhexyl)-3,3-diphenylnonanoic acid has a molecular weight of 475.72 g/mol, XLogP of 8.78, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-ethyl-2-(2-ethylhexyl)-3,3-diphenylnonanoic acid is sourced from PubChem (CID 66702233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).