1-O-(2-butyloctyl) 19-O-octyl 10-[2-hydroxyethyl(methyl)amino]nonadecanedioate

C42H83NO5 — CID 146638774

IUPAC1-O-(2-butyloctyl) 19-O-octyl 10-[2-hydroxyethyl(methyl)amino]nonadecanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)N(C)CCO
InChIInChI=1S/C42H83NO5/c1-5-8-11-13-22-28-37-47-41(45)33-26-20-16-14-18-24-31-40(43(4)35-36-44)32-25-19-15-17-21-27-34-42(46)48-38-39(29-10-7-3)30-23-12-9-6-2/h39-40,44H,5-38H2,1-4H3
InChIKeyWADZFYZLYQKMDP-UHFFFAOYSA-N
MW682.13 g/mol
LogP11.74
Rot. Bonds38

About 1-O-(2-butyloctyl) 19-O-octyl 10-[2-hydroxyethyl(methyl)amino]nonadecanedioate

1-O-(2-butyloctyl) 19-O-octyl 10-[2-hydroxyethyl(methyl)amino]nonadecanedioate (PubChem CID 146638774) has the molecular formula C42H83NO5 and a molecular weight of 682.13 g/mol. Its IUPAC name is 1-O-(2-butyloctyl) 19-O-octyl 10-[2-hydroxyethyl(methyl)amino]nonadecanedioate.

Molecular Properties

Compound Name1-O-(2-butyloctyl) 19-O-octyl 10-[2-hydroxyethyl(methyl)amino]nonadecanedioate
PubChem CID146638774
Molecular FormulaC42H83NO5
Molecular Weight682.13 g/mol
Exact Mass681.63
IUPAC Name1-O-(2-butyloctyl) 19-O-octyl 10-[2-hydroxyethyl(methyl)amino]nonadecanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)N(C)CCO
InChIInChI=1S/C42H83NO5/c1-5-8-11-13-22-28-37-47-41(45)33-26-20-16-14-18-24-31-40(43(4)35-36-44)32-25-19-15-17-21-27-34-42(46)48-38-39(29-10-7-3)30-23-12-9-6-2/h39-40,44H,5-38H2,1-4H3
InChIKeyWADZFYZLYQKMDP-UHFFFAOYSA-N
XLogP11.74
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.13
LogP ≤ 511.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-(2-butyloctyl) 19-O-octyl 10-[2-hydroxyethyl(methyl)amino]nonadecanedioate with MolForge

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Related Compounds

bis(2-hexyldecyl) 7-[[2-hydroxyethyl(methyl)amino]methyl]tridecanedioate
CID 164773659
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
bis(2-butyloctyl) 10-[ethyl(heptoxycarbonyl)amino]nonadecanedioate
CID 177101342
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
1-O-dodecyl 10-O-(2-propylpentyl) decanedioate
CID 91728885
2-octyldodecyl 18-hydroxyoctadecanoate
CID 87278685
2-octyldodecyl docosanoate
CID 22623513
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-butyloctyl) 19-O-octyl 10-[2-hydroxyethyl(methyl)amino]nonadecanedioate?
The IUPAC name of 1-O-(2-butyloctyl) 19-O-octyl 10-[2-hydroxyethyl(methyl)amino]nonadecanedioate (CID 146638774) is 1-O-(2-butyloctyl) 19-O-octyl 10-[2-hydroxyethyl(methyl)amino]nonadecanedioate.
What is the SMILES notation for 1-O-(2-butyloctyl) 19-O-octyl 10-[2-hydroxyethyl(methyl)amino]nonadecanedioate?
The canonical SMILES for 1-O-(2-butyloctyl) 19-O-octyl 10-[2-hydroxyethyl(methyl)amino]nonadecanedioate is CCCCCCCCOC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)N(C)CCO.
What is the InChIKey of 1-O-(2-butyloctyl) 19-O-octyl 10-[2-hydroxyethyl(methyl)amino]nonadecanedioate?
The InChIKey is WADZFYZLYQKMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83NO5/c1-5-8-11-13-22-28-37-47-41(45)33-26-20-16-14-18-24-31-40(43(4)35-36-44)32-25-19-15-17-21-27-34-42(46)48-38-39(29-10-7-3)30-23-12-9-6-2/h39-40,44H,5-38H2,1-4H3.
What are the key properties of 1-O-(2-butyloctyl) 19-O-octyl 10-[2-hydroxyethyl(methyl)amino]nonadecanedioate?
1-O-(2-butyloctyl) 19-O-octyl 10-[2-hydroxyethyl(methyl)amino]nonadecanedioate has a molecular weight of 682.13 g/mol, XLogP of 11.74, 38 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-butyloctyl) 19-O-octyl 10-[2-hydroxyethyl(methyl)amino]nonadecanedioate is sourced from PubChem (CID 146638774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).