bis(2-butyloctyl) 10-(3-hydroxypropylamino)nonadecanedioate;ethane

C48H97NO5 — CID 142531444

IUPACbis(2-butyloctyl) 10-(3-hydroxypropylamino)nonadecanedioate;ethane
SMILESCC.CCCCCCC(CCCC)COC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)NCCCO
InChIInChI=1S/C46H91NO5.C2H6/c1-5-9-13-23-32-42(30-11-7-3)40-51-45(49)36-27-21-17-15-19-25-34-44(47-38-29-39-48)35-26-20-16-18-22-28-37-46(50)52-41-43(31-12-8-4)33-24-14-10-6-2;1-2/h42-44,47-48H,5-41H2,1-4H3;1-2H3
InChIKeyIOWMHYYRASYMMW-UHFFFAOYSA-N
MW768.31 g/mol
LogP14.23
Rot. Bonds42

About bis(2-butyloctyl) 10-(3-hydroxypropylamino)nonadecanedioate;ethane

bis(2-butyloctyl) 10-(3-hydroxypropylamino)nonadecanedioate;ethane (PubChem CID 142531444) has the molecular formula C48H97NO5 and a molecular weight of 768.31 g/mol. Its IUPAC name is bis(2-butyloctyl) 10-(3-hydroxypropylamino)nonadecanedioate;ethane.

Molecular Properties

Compound Namebis(2-butyloctyl) 10-(3-hydroxypropylamino)nonadecanedioate;ethane
PubChem CID142531444
Molecular FormulaC48H97NO5
Molecular Weight768.31 g/mol
Exact Mass767.74
IUPAC Namebis(2-butyloctyl) 10-(3-hydroxypropylamino)nonadecanedioate;ethane
SMILESCC.CCCCCCC(CCCC)COC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)NCCCO
InChIInChI=1S/C46H91NO5.C2H6/c1-5-9-13-23-32-42(30-11-7-3)40-51-45(49)36-27-21-17-15-19-25-34-44(47-38-29-39-48)35-26-20-16-18-22-28-37-46(50)52-41-43(31-12-8-4)33-24-14-10-6-2;1-2/h42-44,47-48H,5-41H2,1-4H3;1-2H3
InChIKeyIOWMHYYRASYMMW-UHFFFAOYSA-N
XLogP14.23
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.31
LogP ≤ 514.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(2-hexyldecyl) 7-(3-hydroxypropylamino)tridecanedioate
CID 146639394
2-butyloctyl 10-[3-(dimethylamino)propylamino]nonadecanoate
CID 171658653
2-hexyldecyl 8-[3-(dimethylamino)propylamino]octadecanoate
CID 169107599
bis(2-hexyldecyl) 7-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]tridecanedioate
CID 170242558
2-octyldodecyl 18-hydroxyoctadecanoate
CID 87278685
bis(2-hexyldecyl) 7-[3-(2-ethoxyethoxy)propylamino]tridecanedioate
CID 167279622
2-butyloctyl formate;2-butyloctyl 10-[3-[2-hydroxyethyl(methyl)amino]propylamino]nonadecanoate
CID 171658683
2-hexyldecyl hexadecanoate
CID 3017919
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513

Frequently Asked Questions

What is the IUPAC name of bis(2-butyloctyl) 10-(3-hydroxypropylamino)nonadecanedioate;ethane?
The IUPAC name of bis(2-butyloctyl) 10-(3-hydroxypropylamino)nonadecanedioate;ethane (CID 142531444) is bis(2-butyloctyl) 10-(3-hydroxypropylamino)nonadecanedioate;ethane.
What is the SMILES notation for bis(2-butyloctyl) 10-(3-hydroxypropylamino)nonadecanedioate;ethane?
The canonical SMILES for bis(2-butyloctyl) 10-(3-hydroxypropylamino)nonadecanedioate;ethane is CC.CCCCCCC(CCCC)COC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)NCCCO.
What is the InChIKey of bis(2-butyloctyl) 10-(3-hydroxypropylamino)nonadecanedioate;ethane?
The InChIKey is IOWMHYYRASYMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H91NO5.C2H6/c1-5-9-13-23-32-42(30-11-7-3)40-51-45(49)36-27-21-17-15-19-25-34-44(47-38-29-39-48)35-26-20-16-18-22-28-37-46(50)52-41-43(31-12-8-4)33-24-14-10-6-2;1-2/h42-44,47-48H,5-41H2,1-4H3;1-2H3.
What are the key properties of bis(2-butyloctyl) 10-(3-hydroxypropylamino)nonadecanedioate;ethane?
bis(2-butyloctyl) 10-(3-hydroxypropylamino)nonadecanedioate;ethane has a molecular weight of 768.31 g/mol, XLogP of 14.23, 42 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butyloctyl) 10-(3-hydroxypropylamino)nonadecanedioate;ethane is sourced from PubChem (CID 142531444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).