3-pentyloctyl 8-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate

C51H100N2O6 — CID 130318871

IUPAC3-pentyloctyl 8-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCC1(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)OCC(CN(C)CCN(C)C)O1
InChIInChI=1S/C51H100N2O6/c1-8-12-22-30-46(31-23-13-9-2)36-42-56-49(54)34-26-18-16-20-28-38-51(58-45-48(59-51)44-53(7)41-40-52(5)6)39-29-21-17-19-27-35-50(55)57-43-37-47(32-24-14-10-3)33-25-15-11-4/h46-48H,8-45H2,1-7H3
InChIKeyAQUOZFIEFYOPFJ-UHFFFAOYSA-N
MW837.37 g/mol
LogP13.47
Rot. Bonds43

About 3-pentyloctyl 8-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate

3-pentyloctyl 8-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate (PubChem CID 130318871) has the molecular formula C51H100N2O6 and a molecular weight of 837.37 g/mol. Its IUPAC name is 3-pentyloctyl 8-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate.

Molecular Properties

Compound Name3-pentyloctyl 8-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate
PubChem CID130318871
Molecular FormulaC51H100N2O6
Molecular Weight837.37 g/mol
Exact Mass836.76
IUPAC Name3-pentyloctyl 8-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCC1(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)OCC(CN(C)CCN(C)C)O1
InChIInChI=1S/C51H100N2O6/c1-8-12-22-30-46(31-23-13-9-2)36-42-56-49(54)34-26-18-16-20-28-38-51(58-45-48(59-51)44-53(7)41-40-52(5)6)39-29-21-17-19-27-35-50(55)57-43-37-47(32-24-14-10-3)33-25-15-11-4/h46-48H,8-45H2,1-7H3
InChIKeyAQUOZFIEFYOPFJ-UHFFFAOYSA-N
XLogP13.47
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds43
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.37
LogP ≤ 513.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-pentyloctyl 8-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate with MolForge

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Related Compounds

3-butylheptyl 10-[2-[8-(3-butylheptoxy)-8-oxooctyl]-4-[2-[methyl(propan-2-yl)amino]ethyl]-1,3-dioxolan-2-yl]decanoate
CID 118403733
bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
CID 118403697
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
1-[5-[4-[2-(dimethylamino)ethoxymethyl]-2-[5-(2-octanoyloxyoctylsulfanyl)pentyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl octanoate
CID 178079239
8-[4-ethyl-2-(10-pentylpentadecyl)-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate;formic acid;N-methylpropan-2-amine
CID 144641566
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoic acid
CID 76686099
2-[2-(dimethylamino)ethyl-methylamino]ethyl pentadecanoate
CID 118631053

Frequently Asked Questions

What is the IUPAC name of 3-pentyloctyl 8-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate?
The IUPAC name of 3-pentyloctyl 8-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate (CID 130318871) is 3-pentyloctyl 8-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate.
What is the SMILES notation for 3-pentyloctyl 8-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate?
The canonical SMILES for 3-pentyloctyl 8-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCC1(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)OCC(CN(C)CCN(C)C)O1.
What is the InChIKey of 3-pentyloctyl 8-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate?
The InChIKey is AQUOZFIEFYOPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H100N2O6/c1-8-12-22-30-46(31-23-13-9-2)36-42-56-49(54)34-26-18-16-20-28-38-51(58-45-48(59-51)44-53(7)41-40-52(5)6)39-29-21-17-19-27-35-50(55)57-43-37-47(32-24-14-10-3)33-25-15-11-4/h46-48H,8-45H2,1-7H3.
What are the key properties of 3-pentyloctyl 8-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate?
3-pentyloctyl 8-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate has a molecular weight of 837.37 g/mol, XLogP of 13.47, 43 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyloctyl 8-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate is sourced from PubChem (CID 130318871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).