(2-cyano-3,3-diethylhexyl) 2-phenylprop-2-enoate

C20H27NO2 — CID 161121932

IUPAC(2-cyano-3,3-diethylhexyl) 2-phenylprop-2-enoate
SMILESC=C(C(=O)OCC(C#N)C(CC)(CC)CCC)c1ccccc1
InChIInChI=1S/C20H27NO2/c1-5-13-20(6-2,7-3)18(14-21)15-23-19(22)16(4)17-11-9-8-10-12-17/h8-12,18H,4-7,13,15H2,1-3H3
InChIKeyULBFYFCNDFHPGL-UHFFFAOYSA-N
MW313.44 g/mol
LogP4.99
Rot. Bonds9

About (2-cyano-3,3-diethylhexyl) 2-phenylprop-2-enoate

(2-cyano-3,3-diethylhexyl) 2-phenylprop-2-enoate (PubChem CID 161121932) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (2-cyano-3,3-diethylhexyl) 2-phenylprop-2-enoate.

Molecular Properties

Compound Name(2-cyano-3,3-diethylhexyl) 2-phenylprop-2-enoate
PubChem CID161121932
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name(2-cyano-3,3-diethylhexyl) 2-phenylprop-2-enoate
SMILESC=C(C(=O)OCC(C#N)C(CC)(CC)CCC)c1ccccc1
InChIInChI=1S/C20H27NO2/c1-5-13-20(6-2,7-3)18(14-21)15-23-19(22)16(4)17-11-9-8-10-12-17/h8-12,18H,4-7,13,15H2,1-3H3
InChIKeyULBFYFCNDFHPGL-UHFFFAOYSA-N
XLogP4.99
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.99
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

(2-ethyl-2-phenylhexyl) 2-phenylprop-2-enoate
CID 66935916
hydroxymethyl 2-phenylprop-2-enoate
CID 174271126
ethyl 2-phenylprop-2-enoate;2-methylprop-2-enoic acid
CID 70039514
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
2-chloroethyl 2-phenylprop-2-enoate
CID 56997241
2-cyanopentyl benzoate
CID 123568699
2-methylpentan-2-yl benzoate;hydrate
CID 162320835
ethoxyethane;methyl 2-phenylprop-2-enoate
CID 174753576
tert-butyl 2-phenylprop-2-enoate;carbamic acid
CID 174820480
ethyl 2-oxo-2-[2-(1-phenylethenyl)hydrazinyl]acetate
CID 2274410
benzoic acid;2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate
CID 67276535
ethyl 2-cyano-3-phenylpentanoate
CID 519797

Frequently Asked Questions

What is the IUPAC name of (2-cyano-3,3-diethylhexyl) 2-phenylprop-2-enoate?
The IUPAC name of (2-cyano-3,3-diethylhexyl) 2-phenylprop-2-enoate (CID 161121932) is (2-cyano-3,3-diethylhexyl) 2-phenylprop-2-enoate.
What is the SMILES notation for (2-cyano-3,3-diethylhexyl) 2-phenylprop-2-enoate?
The canonical SMILES for (2-cyano-3,3-diethylhexyl) 2-phenylprop-2-enoate is C=C(C(=O)OCC(C#N)C(CC)(CC)CCC)c1ccccc1.
What is the InChIKey of (2-cyano-3,3-diethylhexyl) 2-phenylprop-2-enoate?
The InChIKey is ULBFYFCNDFHPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-5-13-20(6-2,7-3)18(14-21)15-23-19(22)16(4)17-11-9-8-10-12-17/h8-12,18H,4-7,13,15H2,1-3H3.
What are the key properties of (2-cyano-3,3-diethylhexyl) 2-phenylprop-2-enoate?
(2-cyano-3,3-diethylhexyl) 2-phenylprop-2-enoate has a molecular weight of 313.44 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-3,3-diethylhexyl) 2-phenylprop-2-enoate is sourced from PubChem (CID 161121932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).