tert-butyl formate;decylbenzene;ethyl 3-aminothiophene-2-carboxylate

C28H45NO4S — CID 174477791

IUPACtert-butyl formate;decylbenzene;ethyl 3-aminothiophene-2-carboxylate
SMILESCC(C)(C)OC=O.CCCCCCCCCCc1ccccc1.CCOC(=O)c1sccc1N
InChIInChI=1S/C16H26.C7H9NO2S.C5H10O2/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16;1-2-10-7(9)6-5(8)3-4-11-6;1-5(2,3)7-4-6/h9,11-12,14-15H,2-8,10,13H2,1H3;3-4H,2,8H2,1H3;4H,1-3H3
InChIKeyBOICSLCBQBIJFO-UHFFFAOYSA-N
MW491.74 g/mol
LogP7.83
Rot. Bonds12

About tert-butyl formate;decylbenzene;ethyl 3-aminothiophene-2-carboxylate

tert-butyl formate;decylbenzene;ethyl 3-aminothiophene-2-carboxylate (PubChem CID 174477791) has the molecular formula C28H45NO4S and a molecular weight of 491.74 g/mol. Its IUPAC name is tert-butyl formate;decylbenzene;ethyl 3-aminothiophene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl formate;decylbenzene;ethyl 3-aminothiophene-2-carboxylate
PubChem CID174477791
Molecular FormulaC28H45NO4S
Molecular Weight491.74 g/mol
Exact Mass491.31
IUPAC Nametert-butyl formate;decylbenzene;ethyl 3-aminothiophene-2-carboxylate
SMILESCC(C)(C)OC=O.CCCCCCCCCCc1ccccc1.CCOC(=O)c1sccc1N
InChIInChI=1S/C16H26.C7H9NO2S.C5H10O2/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16;1-2-10-7(9)6-5(8)3-4-11-6;1-5(2,3)7-4-6/h9,11-12,14-15H,2-8,10,13H2,1H3;3-4H,2,8H2,1H3;4H,1-3H3
InChIKeyBOICSLCBQBIJFO-UHFFFAOYSA-N
XLogP7.83
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.74
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;decylbenzene;ethyl 3-aminothiophene-2-carboxylate?
The IUPAC name of tert-butyl formate;decylbenzene;ethyl 3-aminothiophene-2-carboxylate (CID 174477791) is tert-butyl formate;decylbenzene;ethyl 3-aminothiophene-2-carboxylate.
What is the SMILES notation for tert-butyl formate;decylbenzene;ethyl 3-aminothiophene-2-carboxylate?
The canonical SMILES for tert-butyl formate;decylbenzene;ethyl 3-aminothiophene-2-carboxylate is CC(C)(C)OC=O.CCCCCCCCCCc1ccccc1.CCOC(=O)c1sccc1N.
What is the InChIKey of tert-butyl formate;decylbenzene;ethyl 3-aminothiophene-2-carboxylate?
The InChIKey is BOICSLCBQBIJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26.C7H9NO2S.C5H10O2/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16;1-2-10-7(9)6-5(8)3-4-11-6;1-5(2,3)7-4-6/h9,11-12,14-15H,2-8,10,13H2,1H3;3-4H,2,8H2,1H3;4H,1-3H3.
What are the key properties of tert-butyl formate;decylbenzene;ethyl 3-aminothiophene-2-carboxylate?
tert-butyl formate;decylbenzene;ethyl 3-aminothiophene-2-carboxylate has a molecular weight of 491.74 g/mol, XLogP of 7.83, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;decylbenzene;ethyl 3-aminothiophene-2-carboxylate is sourced from PubChem (CID 174477791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).