ethyl 4-[14-[2-cyclohex-3-en-1-ylethyl(dimethyl)silyl]tetradecylamino]benzoate

C33H57NO2Si — CID 57071111

IUPACethyl 4-[14-[2-cyclohex-3-en-1-ylethyl(dimethyl)silyl]tetradecylamino]benzoate
SMILESCCOC(=O)c1ccc(NCCCCCCCCCCCCCC[Si](C)(C)CCC2CC=CCC2)cc1
InChIInChI=1S/C33H57NO2Si/c1-4-36-33(35)31-22-24-32(25-23-31)34-27-18-13-11-9-7-5-6-8-10-12-14-19-28-37(2,3)29-26-30-20-16-15-17-21-30/h15-16,22-25,30,34H,4-14,17-21,26-29H2,1-3H3
InChIKeyVYHRVKUWXLNNBI-UHFFFAOYSA-N
MW527.91 g/mol
LogP10.41
Rot. Bonds21

About ethyl 4-[14-[2-cyclohex-3-en-1-ylethyl(dimethyl)silyl]tetradecylamino]benzoate

ethyl 4-[14-[2-cyclohex-3-en-1-ylethyl(dimethyl)silyl]tetradecylamino]benzoate (PubChem CID 57071111) has the molecular formula C33H57NO2Si and a molecular weight of 527.91 g/mol. Its IUPAC name is ethyl 4-[14-[2-cyclohex-3-en-1-ylethyl(dimethyl)silyl]tetradecylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[14-[2-cyclohex-3-en-1-ylethyl(dimethyl)silyl]tetradecylamino]benzoate
PubChem CID57071111
Molecular FormulaC33H57NO2Si
Molecular Weight527.91 g/mol
Exact Mass527.42
IUPAC Nameethyl 4-[14-[2-cyclohex-3-en-1-ylethyl(dimethyl)silyl]tetradecylamino]benzoate
SMILESCCOC(=O)c1ccc(NCCCCCCCCCCCCCC[Si](C)(C)CCC2CC=CCC2)cc1
InChIInChI=1S/C33H57NO2Si/c1-4-36-33(35)31-22-24-32(25-23-31)34-27-18-13-11-9-7-5-6-8-10-12-14-19-28-37(2,3)29-26-30-20-16-15-17-21-30/h15-16,22-25,30,34H,4-14,17-21,26-29H2,1-3H3
InChIKeyVYHRVKUWXLNNBI-UHFFFAOYSA-N
XLogP10.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.91
LogP ≤ 510.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 4-[14-[2-cyclohex-3-en-1-ylethyl(dimethyl)silyl]tetradecylamino]benzoate with MolForge

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Related Compounds

ethyl 4-[14-[tert-butyl(dimethyl)silyl]tetradecylamino]benzoate
CID 56984588
ethyl 4-(cyclopropylmethylamino)benzoate
CID 43654962
ethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate
CID 21163354
methyl 4-[14-[cyclohexyl(dimethyl)silyl]tetradecylamino]benzoate
CID 57081894
ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate
CID 163602780
ethyl 4-(4-thiophen-2-ylbutylamino)benzoate
CID 13079679
(3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate
CID 23457838
trimethylsilyl 4-(hexadecylamino)benzoate
CID 91735797
ethyl 4-[6-(phenylsulfamoyl)hexylamino]benzoate
CID 21163325
(2-amino-2-oxoethyl) 4-(decylamino)benzoate
CID 23457837
2-[4-(hexadecylamino)benzoyl]oxyacetic acid
CID 13020106
ethyl 4-[[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
CID 145141087

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[14-[2-cyclohex-3-en-1-ylethyl(dimethyl)silyl]tetradecylamino]benzoate?
The IUPAC name of ethyl 4-[14-[2-cyclohex-3-en-1-ylethyl(dimethyl)silyl]tetradecylamino]benzoate (CID 57071111) is ethyl 4-[14-[2-cyclohex-3-en-1-ylethyl(dimethyl)silyl]tetradecylamino]benzoate.
What is the SMILES notation for ethyl 4-[14-[2-cyclohex-3-en-1-ylethyl(dimethyl)silyl]tetradecylamino]benzoate?
The canonical SMILES for ethyl 4-[14-[2-cyclohex-3-en-1-ylethyl(dimethyl)silyl]tetradecylamino]benzoate is CCOC(=O)c1ccc(NCCCCCCCCCCCCCC[Si](C)(C)CCC2CC=CCC2)cc1.
What is the InChIKey of ethyl 4-[14-[2-cyclohex-3-en-1-ylethyl(dimethyl)silyl]tetradecylamino]benzoate?
The InChIKey is VYHRVKUWXLNNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57NO2Si/c1-4-36-33(35)31-22-24-32(25-23-31)34-27-18-13-11-9-7-5-6-8-10-12-14-19-28-37(2,3)29-26-30-20-16-15-17-21-30/h15-16,22-25,30,34H,4-14,17-21,26-29H2,1-3H3.
What are the key properties of ethyl 4-[14-[2-cyclohex-3-en-1-ylethyl(dimethyl)silyl]tetradecylamino]benzoate?
ethyl 4-[14-[2-cyclohex-3-en-1-ylethyl(dimethyl)silyl]tetradecylamino]benzoate has a molecular weight of 527.91 g/mol, XLogP of 10.41, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[14-[2-cyclohex-3-en-1-ylethyl(dimethyl)silyl]tetradecylamino]benzoate is sourced from PubChem (CID 57071111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).