2-ethylhexyl prop-2-enoate;2-phenylbenzonitrile

C24H29NO2 — CID 159865523

IUPAC2-ethylhexyl prop-2-enoate;2-phenylbenzonitrile
SMILESC=CC(=O)OCC(CC)CCCC.N#Cc1ccccc1-c1ccccc1
InChIInChI=1S/C13H9N.C11H20O2/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11;1-4-7-8-10(5-2)9-13-11(12)6-3/h1-9H;6,10H,3-5,7-9H2,1-2H3
InChIKeyNRRKQQXINGEKNF-UHFFFAOYSA-N
MW363.50 g/mol
LogP6.16
Rot. Bonds8

About 2-ethylhexyl prop-2-enoate;2-phenylbenzonitrile

2-ethylhexyl prop-2-enoate;2-phenylbenzonitrile (PubChem CID 159865523) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is 2-ethylhexyl prop-2-enoate;2-phenylbenzonitrile.

Molecular Properties

Compound Name2-ethylhexyl prop-2-enoate;2-phenylbenzonitrile
PubChem CID159865523
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name2-ethylhexyl prop-2-enoate;2-phenylbenzonitrile
SMILESC=CC(=O)OCC(CC)CCCC.N#Cc1ccccc1-c1ccccc1
InChIInChI=1S/C13H9N.C11H20O2/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11;1-4-7-8-10(5-2)9-13-11(12)6-3/h1-9H;6,10H,3-5,7-9H2,1-2H3
InChIKeyNRRKQQXINGEKNF-UHFFFAOYSA-N
XLogP6.16
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
2-ethylhexyl prop-2-enoate;heptyl prop-2-enoate
CID 19881997
2-ethylhexyl prop-2-enoate;hexyl prop-2-enoate
CID 87522127
1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91701340
tert-butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;propane-1,2-diol;bis(prop-2-enoic acid);styrene
CID 170851505
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-phenylmercury
CID 16684197
2-butyldodecyl prop-2-enoate
CID 141303705
2-ethylhexyl (Z)-2-(3-cyanophenyl)-3-phenylprop-2-enoate
CID 140966918
2-phenylbenzonitrile;urea
CID 162064762
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl 2,3-diphenylprop-2-enoate
CID 66844667

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl prop-2-enoate;2-phenylbenzonitrile?
The IUPAC name of 2-ethylhexyl prop-2-enoate;2-phenylbenzonitrile (CID 159865523) is 2-ethylhexyl prop-2-enoate;2-phenylbenzonitrile.
What is the SMILES notation for 2-ethylhexyl prop-2-enoate;2-phenylbenzonitrile?
The canonical SMILES for 2-ethylhexyl prop-2-enoate;2-phenylbenzonitrile is C=CC(=O)OCC(CC)CCCC.N#Cc1ccccc1-c1ccccc1.
What is the InChIKey of 2-ethylhexyl prop-2-enoate;2-phenylbenzonitrile?
The InChIKey is NRRKQQXINGEKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N.C11H20O2/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11;1-4-7-8-10(5-2)9-13-11(12)6-3/h1-9H;6,10H,3-5,7-9H2,1-2H3.
What are the key properties of 2-ethylhexyl prop-2-enoate;2-phenylbenzonitrile?
2-ethylhexyl prop-2-enoate;2-phenylbenzonitrile has a molecular weight of 363.50 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl prop-2-enoate;2-phenylbenzonitrile is sourced from PubChem (CID 159865523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).