2-ethylhexyl 2-cyano-2-methyl-3,3-diphenylpropanoate

C25H31NO2 — CID 118643464

IUPAC2-ethylhexyl 2-cyano-2-methyl-3,3-diphenylpropanoate
SMILESCCCCC(CC)COC(=O)C(C)(C#N)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H31NO2/c1-4-6-13-20(5-2)18-28-24(27)25(3,19-26)23(21-14-9-7-10-15-21)22-16-11-8-12-17-22/h7-12,14-17,20,23H,4-6,13,18H2,1-3H3
InChIKeyBXRPLDDGPGLKHL-UHFFFAOYSA-N
MW377.53 g/mol
LogP6.11
Rot. Bonds10

About 2-ethylhexyl 2-cyano-2-methyl-3,3-diphenylpropanoate

2-ethylhexyl 2-cyano-2-methyl-3,3-diphenylpropanoate (PubChem CID 118643464) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 2-ethylhexyl 2-cyano-2-methyl-3,3-diphenylpropanoate.

Molecular Properties

Compound Name2-ethylhexyl 2-cyano-2-methyl-3,3-diphenylpropanoate
PubChem CID118643464
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Name2-ethylhexyl 2-cyano-2-methyl-3,3-diphenylpropanoate
SMILESCCCCC(CC)COC(=O)C(C)(C#N)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H31NO2/c1-4-6-13-20(5-2)18-28-24(27)25(3,19-26)23(21-14-9-7-10-15-21)22-16-11-8-12-17-22/h7-12,14-17,20,23H,4-6,13,18H2,1-3H3
InChIKeyBXRPLDDGPGLKHL-UHFFFAOYSA-N
XLogP6.11
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethylhexyl 2-benzhydryl-2-cyanopentanoate
CID 70857192
1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91701340
benzoic acid;2-ethylhexyl benzoate
CID 90214866
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
1-O-ethyl 4-O-methyl 2-cyano-2-methyl-3-phenylbutanedioate
CID 102442872
2-ethylhexyl 2-amino-2-methylbutanoate
CID 79799240
2-propylhexyl 2-cyano-3-phenylbutanoate
CID 155021523
2-ethylhexyl 3-cyano-2,2-diphenylcyclopropane-1-carboxylate
CID 163749358
2-ethylhexyl 2-hydroxy-3-phenylpropanoate
CID 56974943
2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 66661267
2-ethylhexyl prop-2-enoate;2-phenylbenzonitrile
CID 159865523
2-ethylhexyl 2,2,4,4-tetramethylpentanoate
CID 88906717

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-cyano-2-methyl-3,3-diphenylpropanoate?
The IUPAC name of 2-ethylhexyl 2-cyano-2-methyl-3,3-diphenylpropanoate (CID 118643464) is 2-ethylhexyl 2-cyano-2-methyl-3,3-diphenylpropanoate.
What is the SMILES notation for 2-ethylhexyl 2-cyano-2-methyl-3,3-diphenylpropanoate?
The canonical SMILES for 2-ethylhexyl 2-cyano-2-methyl-3,3-diphenylpropanoate is CCCCC(CC)COC(=O)C(C)(C#N)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-ethylhexyl 2-cyano-2-methyl-3,3-diphenylpropanoate?
The InChIKey is BXRPLDDGPGLKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2/c1-4-6-13-20(5-2)18-28-24(27)25(3,19-26)23(21-14-9-7-10-15-21)22-16-11-8-12-17-22/h7-12,14-17,20,23H,4-6,13,18H2,1-3H3.
What are the key properties of 2-ethylhexyl 2-cyano-2-methyl-3,3-diphenylpropanoate?
2-ethylhexyl 2-cyano-2-methyl-3,3-diphenylpropanoate has a molecular weight of 377.53 g/mol, XLogP of 6.11, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-cyano-2-methyl-3,3-diphenylpropanoate is sourced from PubChem (CID 118643464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).