2-propylhexyl 2-cyano-3-phenylbutanoate

C20H29NO2 — CID 155021523

IUPAC2-propylhexyl 2-cyano-3-phenylbutanoate
SMILESCCCCC(CCC)COC(=O)C(C#N)C(C)c1ccccc1
InChIInChI=1S/C20H29NO2/c1-4-6-11-17(10-5-2)15-23-20(22)19(14-21)16(3)18-12-8-7-9-13-18/h7-9,12-13,16-17,19H,4-6,10-11,15H2,1-3H3
InChIKeyNYIUMVMZNDQIBB-UHFFFAOYSA-N
MW315.46 g/mol
LogP5.08
Rot. Bonds10

About 2-propylhexyl 2-cyano-3-phenylbutanoate

2-propylhexyl 2-cyano-3-phenylbutanoate (PubChem CID 155021523) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-propylhexyl 2-cyano-3-phenylbutanoate.

Molecular Properties

Compound Name2-propylhexyl 2-cyano-3-phenylbutanoate
PubChem CID155021523
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name2-propylhexyl 2-cyano-3-phenylbutanoate
SMILESCCCCC(CCC)COC(=O)C(C#N)C(C)c1ccccc1
InChIInChI=1S/C20H29NO2/c1-4-6-11-17(10-5-2)15-23-20(22)19(14-21)16(3)18-12-8-7-9-13-18/h7-9,12-13,16-17,19H,4-6,10-11,15H2,1-3H3
InChIKeyNYIUMVMZNDQIBB-UHFFFAOYSA-N
XLogP5.08
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.46
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-propylhexyl 2-methylpropanoate
CID 129131557
2-decyldodecyl 2-methoxy-2-phenylacetate
CID 129279281
2-butylhexyl (2S)-2-amino-3-phenylpropanoate
CID 168741715
2-ethylhexyl 2-cyano-2-methyl-3,3-diphenylpropanoate
CID 118643464
ethyl 2-cyano-3-phenylpentanoate
CID 519797
2-ethylhexyl 2-benzhydryl-2-cyanopentanoate
CID 70857192
1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91701340
2-(benzoyloxymethyl)heptyl benzoate
CID 66728228
ethyl 2-cyano-3-phenylbutanoate;ethyl (E)-2-cyano-3-phenylbut-2-enoate;iodoform;iodomethane;vanadium
CID 159142887
2-butylhexyl (E)-3-phenylprop-2-enoate
CID 175008206
(2S,3R)-2-phenylheptan-3-amine
CID 11252501
(2R)-2-phenylheptan-3-ol
CID 91322845

Frequently Asked Questions

What is the IUPAC name of 2-propylhexyl 2-cyano-3-phenylbutanoate?
The IUPAC name of 2-propylhexyl 2-cyano-3-phenylbutanoate (CID 155021523) is 2-propylhexyl 2-cyano-3-phenylbutanoate.
What is the SMILES notation for 2-propylhexyl 2-cyano-3-phenylbutanoate?
The canonical SMILES for 2-propylhexyl 2-cyano-3-phenylbutanoate is CCCCC(CCC)COC(=O)C(C#N)C(C)c1ccccc1.
What is the InChIKey of 2-propylhexyl 2-cyano-3-phenylbutanoate?
The InChIKey is NYIUMVMZNDQIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2/c1-4-6-11-17(10-5-2)15-23-20(22)19(14-21)16(3)18-12-8-7-9-13-18/h7-9,12-13,16-17,19H,4-6,10-11,15H2,1-3H3.
What are the key properties of 2-propylhexyl 2-cyano-3-phenylbutanoate?
2-propylhexyl 2-cyano-3-phenylbutanoate has a molecular weight of 315.46 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylhexyl 2-cyano-3-phenylbutanoate is sourced from PubChem (CID 155021523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).