2-butyloctyl formate;2-butyloctyl 10-[3-[2-hydroxyethyl(methyl)amino]propylamino]nonadecanoate

C50H102N2O5 — CID 171658683

IUPAC2-butyloctyl formate;2-butyloctyl 10-[3-[2-hydroxyethyl(methyl)amino]propylamino]nonadecanoate
SMILESCCCCCCC(CCCC)COC=O.CCCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)NCCCN(C)CCO
InChIInChI=1S/C37H76N2O3.C13H26O2/c1-5-8-11-13-14-17-21-27-36(38-30-24-31-39(4)32-33-40)28-22-18-15-16-19-23-29-37(41)42-34-35(25-10-7-3)26-20-12-9-6-2;1-3-5-7-8-10-13(9-6-4-2)11-15-12-14/h35-36,38,40H,5-34H2,1-4H3;12-13H,3-11H2,1-2H3
InChIKeyALOFJWOAJPLHOE-UHFFFAOYSA-N
MW811.37 g/mol
LogP13.78
Rot. Bonds45

About 2-butyloctyl formate;2-butyloctyl 10-[3-[2-hydroxyethyl(methyl)amino]propylamino]nonadecanoate

2-butyloctyl formate;2-butyloctyl 10-[3-[2-hydroxyethyl(methyl)amino]propylamino]nonadecanoate (PubChem CID 171658683) has the molecular formula C50H102N2O5 and a molecular weight of 811.37 g/mol. Its IUPAC name is 2-butyloctyl formate;2-butyloctyl 10-[3-[2-hydroxyethyl(methyl)amino]propylamino]nonadecanoate.

Molecular Properties

Compound Name2-butyloctyl formate;2-butyloctyl 10-[3-[2-hydroxyethyl(methyl)amino]propylamino]nonadecanoate
PubChem CID171658683
Molecular FormulaC50H102N2O5
Molecular Weight811.37 g/mol
Exact Mass810.78
IUPAC Name2-butyloctyl formate;2-butyloctyl 10-[3-[2-hydroxyethyl(methyl)amino]propylamino]nonadecanoate
SMILESCCCCCCC(CCCC)COC=O.CCCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)NCCCN(C)CCO
InChIInChI=1S/C37H76N2O3.C13H26O2/c1-5-8-11-13-14-17-21-27-36(38-30-24-31-39(4)32-33-40)28-22-18-15-16-19-23-29-37(41)42-34-35(25-10-7-3)26-20-12-9-6-2;1-3-5-7-8-10-13(9-6-4-2)11-15-12-14/h35-36,38,40H,5-34H2,1-4H3;12-13H,3-11H2,1-2H3
InChIKeyALOFJWOAJPLHOE-UHFFFAOYSA-N
XLogP13.78
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.37
LogP ≤ 513.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-butyloctyl 10-[3-(dimethylamino)propylamino]nonadecanoate
CID 171658653
2-hexyldecyl 8-[3-(dimethylamino)propylamino]octadecanoate
CID 169107599
bis(2-butyloctyl) 10-(3-hydroxypropylamino)nonadecanedioate;ethane
CID 142531444
bis(2-hexyldecyl) 7-(3-hydroxypropylamino)tridecanedioate
CID 146639394
bis(2-hexyldecyl) 7-[[2-hydroxyethyl(methyl)amino]methyl]tridecanedioate
CID 164773659
bis(2-hexyldecyl) 7-[3-[2-(2-butoxyethoxy)ethoxy]propylamino]tridecanedioate
CID 170242558
[3-formyloxy-2-(formyloxymethyl)propyl] nonanoate
CID 168884640
2-hexyldecyl 3-[3-(dimethylamino)propylamino]dodecanoate
CID 169107676
bis(2-hexyldecyl) 7-[3-(2-ethoxyethoxy)propylamino]tridecanedioate
CID 167279622
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
2-octyldecyl 7-(2-hydroxyethylamino)heptanoate
CID 169317647
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]amino]octadec-2-enoate
CID 169107759

Frequently Asked Questions

What is the IUPAC name of 2-butyloctyl formate;2-butyloctyl 10-[3-[2-hydroxyethyl(methyl)amino]propylamino]nonadecanoate?
The IUPAC name of 2-butyloctyl formate;2-butyloctyl 10-[3-[2-hydroxyethyl(methyl)amino]propylamino]nonadecanoate (CID 171658683) is 2-butyloctyl formate;2-butyloctyl 10-[3-[2-hydroxyethyl(methyl)amino]propylamino]nonadecanoate.
What is the SMILES notation for 2-butyloctyl formate;2-butyloctyl 10-[3-[2-hydroxyethyl(methyl)amino]propylamino]nonadecanoate?
The canonical SMILES for 2-butyloctyl formate;2-butyloctyl 10-[3-[2-hydroxyethyl(methyl)amino]propylamino]nonadecanoate is CCCCCCC(CCCC)COC=O.CCCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)NCCCN(C)CCO.
What is the InChIKey of 2-butyloctyl formate;2-butyloctyl 10-[3-[2-hydroxyethyl(methyl)amino]propylamino]nonadecanoate?
The InChIKey is ALOFJWOAJPLHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H76N2O3.C13H26O2/c1-5-8-11-13-14-17-21-27-36(38-30-24-31-39(4)32-33-40)28-22-18-15-16-19-23-29-37(41)42-34-35(25-10-7-3)26-20-12-9-6-2;1-3-5-7-8-10-13(9-6-4-2)11-15-12-14/h35-36,38,40H,5-34H2,1-4H3;12-13H,3-11H2,1-2H3.
What are the key properties of 2-butyloctyl formate;2-butyloctyl 10-[3-[2-hydroxyethyl(methyl)amino]propylamino]nonadecanoate?
2-butyloctyl formate;2-butyloctyl 10-[3-[2-hydroxyethyl(methyl)amino]propylamino]nonadecanoate has a molecular weight of 811.37 g/mol, XLogP of 13.78, 45 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyloctyl formate;2-butyloctyl 10-[3-[2-hydroxyethyl(methyl)amino]propylamino]nonadecanoate is sourced from PubChem (CID 171658683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).