(2-ethyl-2-phenylhexyl) 2-phenylprop-2-enoate

C23H28O2 — CID 66935916

IUPAC(2-ethyl-2-phenylhexyl) 2-phenylprop-2-enoate
SMILESC=C(C(=O)OCC(CC)(CCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H28O2/c1-4-6-17-23(5-2,21-15-11-8-12-16-21)18-25-22(24)19(3)20-13-9-7-10-14-20/h7-16H,3-6,17-18H2,1-2H3
InChIKeyFLWVFHCXHHRYDK-UHFFFAOYSA-N
MW336.48 g/mol
LogP5.78
Rot. Bonds9

About (2-ethyl-2-phenylhexyl) 2-phenylprop-2-enoate

(2-ethyl-2-phenylhexyl) 2-phenylprop-2-enoate (PubChem CID 66935916) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is (2-ethyl-2-phenylhexyl) 2-phenylprop-2-enoate.

Molecular Properties

Compound Name(2-ethyl-2-phenylhexyl) 2-phenylprop-2-enoate
PubChem CID66935916
Molecular FormulaC23H28O2
Molecular Weight336.48 g/mol
Exact Mass336.21
IUPAC Name(2-ethyl-2-phenylhexyl) 2-phenylprop-2-enoate
SMILESC=C(C(=O)OCC(CC)(CCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H28O2/c1-4-6-17-23(5-2,21-15-11-8-12-16-21)18-25-22(24)19(3)20-13-9-7-10-14-20/h7-16H,3-6,17-18H2,1-2H3
InChIKeyFLWVFHCXHHRYDK-UHFFFAOYSA-N
XLogP5.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-2-phenylpropane-1,3-diol
CID 79449681
hydroxymethyl 2-phenylprop-2-enoate
CID 174271126
2-ethyl-2-phenylnonan-1-ol
CID 66057887
2-ethyl-2-phenyldecan-1-ol
CID 66058928
(2-cyano-3,3-diethylhexyl) 2-phenylprop-2-enoate
CID 161121932
(2-cyano-2-ethylhexyl) 2-cyano-3,3-diphenylprop-2-enoate
CID 176898545
[2-(hydroxymethyl)-2-phenylpentyl] 2-methylbut-2-enoate
CID 57069081
ethyl 2-phenylprop-2-enoate;2-methylprop-2-enoic acid
CID 70039514
[2-(hydroxymethyl)-2-phenylbutyl] N-aminocarbamate
CID 131876760
[2-phenyl-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate
CID 139685478
5-butylhexadecan-5-ylbenzene
CID 173084700
(3-ethyl-3-phenylpentyl) acetate
CID 142276896

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-phenylhexyl) 2-phenylprop-2-enoate?
The IUPAC name of (2-ethyl-2-phenylhexyl) 2-phenylprop-2-enoate (CID 66935916) is (2-ethyl-2-phenylhexyl) 2-phenylprop-2-enoate.
What is the SMILES notation for (2-ethyl-2-phenylhexyl) 2-phenylprop-2-enoate?
The canonical SMILES for (2-ethyl-2-phenylhexyl) 2-phenylprop-2-enoate is C=C(C(=O)OCC(CC)(CCCC)c1ccccc1)c1ccccc1.
What is the InChIKey of (2-ethyl-2-phenylhexyl) 2-phenylprop-2-enoate?
The InChIKey is FLWVFHCXHHRYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O2/c1-4-6-17-23(5-2,21-15-11-8-12-16-21)18-25-22(24)19(3)20-13-9-7-10-14-20/h7-16H,3-6,17-18H2,1-2H3.
What are the key properties of (2-ethyl-2-phenylhexyl) 2-phenylprop-2-enoate?
(2-ethyl-2-phenylhexyl) 2-phenylprop-2-enoate has a molecular weight of 336.48 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-phenylhexyl) 2-phenylprop-2-enoate is sourced from PubChem (CID 66935916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).