bis(2-butyloctyl) 10-[ethyl(heptoxycarbonyl)amino]nonadecanedioate

C53H103NO6 — CID 177101342

IUPACbis(2-butyloctyl) 10-[ethyl(heptoxycarbonyl)amino]nonadecanedioate
SMILESCCCCCCCOC(=O)N(CC)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C53H103NO6/c1-7-13-18-29-36-45-58-53(57)54(12-6)50(41-32-25-21-23-27-34-43-51(55)59-46-48(37-16-10-4)39-30-19-14-8-2)42-33-26-22-24-28-35-44-52(56)60-47-49(38-17-11-5)40-31-20-15-9-3/h48-50H,7-47H2,1-6H3
InChIKeyQLHMOQXZYNJTHA-UHFFFAOYSA-N
MW850.41 g/mol
LogP16.67
Rot. Bonds46

About bis(2-butyloctyl) 10-[ethyl(heptoxycarbonyl)amino]nonadecanedioate

bis(2-butyloctyl) 10-[ethyl(heptoxycarbonyl)amino]nonadecanedioate (PubChem CID 177101342) has the molecular formula C53H103NO6 and a molecular weight of 850.41 g/mol. Its IUPAC name is bis(2-butyloctyl) 10-[ethyl(heptoxycarbonyl)amino]nonadecanedioate.

Molecular Properties

Compound Namebis(2-butyloctyl) 10-[ethyl(heptoxycarbonyl)amino]nonadecanedioate
PubChem CID177101342
Molecular FormulaC53H103NO6
Molecular Weight850.41 g/mol
Exact Mass849.78
IUPAC Namebis(2-butyloctyl) 10-[ethyl(heptoxycarbonyl)amino]nonadecanedioate
SMILESCCCCCCCOC(=O)N(CC)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C53H103NO6/c1-7-13-18-29-36-45-58-53(57)54(12-6)50(41-32-25-21-23-27-34-43-51(55)59-46-48(37-16-10-4)39-30-19-14-8-2)42-33-26-22-24-28-35-44-52(56)60-47-49(38-17-11-5)40-31-20-15-9-3/h48-50H,7-47H2,1-6H3
InChIKeyQLHMOQXZYNJTHA-UHFFFAOYSA-N
XLogP16.67
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.41
LogP ≤ 516.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
1-O-(2-butyloctyl) 19-O-octyl 10-[2-hydroxyethyl(methyl)amino]nonadecanedioate
CID 146638774
bis(2-butyloctyl) 10-[decyl-[5-(diethylamino)pentanoyl]amino]nonadecanedioate
CID 154645637
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937
1-O-dodecyl 10-O-(2-propylpentyl) decanedioate
CID 91728885
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807

Frequently Asked Questions

What is the IUPAC name of bis(2-butyloctyl) 10-[ethyl(heptoxycarbonyl)amino]nonadecanedioate?
The IUPAC name of bis(2-butyloctyl) 10-[ethyl(heptoxycarbonyl)amino]nonadecanedioate (CID 177101342) is bis(2-butyloctyl) 10-[ethyl(heptoxycarbonyl)amino]nonadecanedioate.
What is the SMILES notation for bis(2-butyloctyl) 10-[ethyl(heptoxycarbonyl)amino]nonadecanedioate?
The canonical SMILES for bis(2-butyloctyl) 10-[ethyl(heptoxycarbonyl)amino]nonadecanedioate is CCCCCCCOC(=O)N(CC)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC.
What is the InChIKey of bis(2-butyloctyl) 10-[ethyl(heptoxycarbonyl)amino]nonadecanedioate?
The InChIKey is QLHMOQXZYNJTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H103NO6/c1-7-13-18-29-36-45-58-53(57)54(12-6)50(41-32-25-21-23-27-34-43-51(55)59-46-48(37-16-10-4)39-30-19-14-8-2)42-33-26-22-24-28-35-44-52(56)60-47-49(38-17-11-5)40-31-20-15-9-3/h48-50H,7-47H2,1-6H3.
What are the key properties of bis(2-butyloctyl) 10-[ethyl(heptoxycarbonyl)amino]nonadecanedioate?
bis(2-butyloctyl) 10-[ethyl(heptoxycarbonyl)amino]nonadecanedioate has a molecular weight of 850.41 g/mol, XLogP of 16.67, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butyloctyl) 10-[ethyl(heptoxycarbonyl)amino]nonadecanedioate is sourced from PubChem (CID 177101342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).