[2-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-octanoylamino]-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate

C42H78N2O9 — CID 155426815

IUPAC[2-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-octanoylamino]-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate
SMILESCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)(COC(=O)CCCCCCC)N(CC(=O)OCCN(C)C)C(=O)CCCCCCC
InChIInChI=1S/C42H78N2O9/c1-7-11-15-19-23-27-37(45)44(33-41(49)50-32-31-43(5)6)42(34-51-38(46)28-24-20-16-12-8-2,35-52-39(47)29-25-21-17-13-9-3)36-53-40(48)30-26-22-18-14-10-4/h7-36H2,1-6H3
InChIKeyMKTCUVCAOUNLOB-UHFFFAOYSA-N
MW755.09 g/mol
LogP8.73
Rot. Bonds36

About [2-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-octanoylamino]-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate

[2-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-octanoylamino]-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate (PubChem CID 155426815) has the molecular formula C42H78N2O9 and a molecular weight of 755.09 g/mol. Its IUPAC name is [2-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-octanoylamino]-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate.

Molecular Properties

Compound Name[2-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-octanoylamino]-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate
PubChem CID155426815
Molecular FormulaC42H78N2O9
Molecular Weight755.09 g/mol
Exact Mass754.57
IUPAC Name[2-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-octanoylamino]-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate
SMILESCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)(COC(=O)CCCCCCC)N(CC(=O)OCCN(C)C)C(=O)CCCCCCC
InChIInChI=1S/C42H78N2O9/c1-7-11-15-19-23-27-37(45)44(33-41(49)50-32-31-43(5)6)42(34-51-38(46)28-24-20-16-12-8-2,35-52-39(47)29-25-21-17-13-9-3)36-53-40(48)30-26-22-18-14-10-4/h7-36H2,1-6H3
InChIKeyMKTCUVCAOUNLOB-UHFFFAOYSA-N
XLogP8.73
TPSA128.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds36
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.09
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-octanoylamino]-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate with MolForge

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Related Compounds

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CID 87794388
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CID 118631053
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CID 134399261
(Z)-but-2-enedioic acid;2-(dimethylamino)ethyl heptanoate
CID 20841178
dodecyl 3-(dimethylamino)propanoate
CID 11483031
octadecyl 2-[methyl(tetradecanoyl)amino]acetate
CID 141251537
pentadecyl 2-[hexanoyl(methyl)amino]acetate
CID 91692238
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
[4-(dimethylamino)butanoyl-(tetradecanoyloxymethyl)amino]methyl tetradecanoate
CID 138657786
N,N-dimethylformamide;dioctyl decanedioate
CID 174937904
2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate
CID 54611864

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-octanoylamino]-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate?
The IUPAC name of [2-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-octanoylamino]-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate (CID 155426815) is [2-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-octanoylamino]-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate.
What is the SMILES notation for [2-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-octanoylamino]-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate?
The canonical SMILES for [2-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-octanoylamino]-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate is CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)(COC(=O)CCCCCCC)N(CC(=O)OCCN(C)C)C(=O)CCCCCCC.
What is the InChIKey of [2-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-octanoylamino]-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate?
The InChIKey is MKTCUVCAOUNLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H78N2O9/c1-7-11-15-19-23-27-37(45)44(33-41(49)50-32-31-43(5)6)42(34-51-38(46)28-24-20-16-12-8-2,35-52-39(47)29-25-21-17-13-9-3)36-53-40(48)30-26-22-18-14-10-4/h7-36H2,1-6H3.
What are the key properties of [2-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-octanoylamino]-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate?
[2-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-octanoylamino]-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate has a molecular weight of 755.09 g/mol, XLogP of 8.73, 36 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-octanoylamino]-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate is sourced from PubChem (CID 155426815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).