1-O-[2-[8-(2-hexyldecanoyloxy)octanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propyl] 8-O-pentadecan-7-yl octanedioate

C53H101NO9 — CID 175624418

IUPAC1-O-[2-[8-(2-hexyldecanoyloxy)octanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propyl] 8-O-pentadecan-7-yl octanedioate
SMILESCCCCCCCCC(CCCCCC)OC(=O)CCCCCCC(=O)OCC(CN(C)CCO)OC(=O)CCCCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C53H101NO9/c1-6-10-14-18-21-28-36-47(35-27-16-12-8-3)53(59)60-44-34-26-20-23-32-41-52(58)63-49(45-54(5)42-43-55)46-61-50(56)39-31-24-25-33-40-51(57)62-48(37-29-17-13-9-4)38-30-22-19-15-11-7-2/h47-49,55H,6-46H2,1-5H3
InChIKeyZLIHKSVTPUNSSI-UHFFFAOYSA-N
MW896.39 g/mol
LogP13.56
Rot. Bonds48

About 1-O-[2-[8-(2-hexyldecanoyloxy)octanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propyl] 8-O-pentadecan-7-yl octanedioate

1-O-[2-[8-(2-hexyldecanoyloxy)octanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propyl] 8-O-pentadecan-7-yl octanedioate (PubChem CID 175624418) has the molecular formula C53H101NO9 and a molecular weight of 896.39 g/mol. Its IUPAC name is 1-O-[2-[8-(2-hexyldecanoyloxy)octanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propyl] 8-O-pentadecan-7-yl octanedioate.

Molecular Properties

Compound Name1-O-[2-[8-(2-hexyldecanoyloxy)octanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propyl] 8-O-pentadecan-7-yl octanedioate
PubChem CID175624418
Molecular FormulaC53H101NO9
Molecular Weight896.39 g/mol
Exact Mass895.75
IUPAC Name1-O-[2-[8-(2-hexyldecanoyloxy)octanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propyl] 8-O-pentadecan-7-yl octanedioate
SMILESCCCCCCCCC(CCCCCC)OC(=O)CCCCCCC(=O)OCC(CN(C)CCO)OC(=O)CCCCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C53H101NO9/c1-6-10-14-18-21-28-36-47(35-27-16-12-8-3)53(59)60-44-34-26-20-23-32-41-52(58)63-49(45-54(5)42-43-55)46-61-50(56)39-31-24-25-33-40-51(57)62-48(37-29-17-13-9-4)38-30-22-19-15-11-7-2/h47-49,55H,6-46H2,1-5H3
InChIKeyZLIHKSVTPUNSSI-UHFFFAOYSA-N
XLogP13.56
TPSA128.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds48
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.39
LogP ≤ 513.56
H-Bond Donors ≤ 51
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 1-O-[2-[8-(2-hexyldecanoyloxy)octanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propyl] 8-O-pentadecan-7-yl octanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[7-[2-[7-(2-hexyldecanoyloxy)heptanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propoxy]-7-oxoheptyl] 2-hexyldecanoate
CID 175624363
[6-[3-[bis(2-hydroxyethyl)amino]-2-[6-(2-hexyldecanoyloxy)hexanoyloxy]propoxy]-6-oxohexyl] 2-hexyldecanoate
CID 175624496
[6-[1-[bis(2-hydroxyethyl)amino]-3-[6-(2-pentylnonanoyloxy)hexanoyloxy]propan-2-yl]oxy-6-oxohexyl] 2-hexylnonanoate
CID 175626060
[3-[2-hydroxyethyl(methyl)amino]-2-tetradecanoyloxypropyl] tetradecanoate
CID 87500824
7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate;heptyl 10-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]decanoate;2-methoxynonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate;pentyl 10-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]decanoate;tridecan-7-yl 10-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]decanoate
CID 158711686
7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate;heptyl 10-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]decanoate;2-methoxynonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate;pentyl 12-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]dodecanoate;tridecan-7-yl 10-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]decanoate
CID 159516272
8-O-[1-[8-(dioctylamino)-8-oxooctanoyl]oxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] 1-O-heptadecan-9-yl octanedioate
CID 175624395
[(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate
CID 171051915
[4-[3-(dimethylamino)-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate
CID 175624172
[2-(2-hexylundecanoyloxy)-3-[5-[2-hydroxyethyl(methyl)amino]pentanoyloxy]propyl] (2S)-2-hexyldodecanoate
CID 170791159
dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 175544449
[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate
CID 130176902

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[8-(2-hexyldecanoyloxy)octanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propyl] 8-O-pentadecan-7-yl octanedioate?
The IUPAC name of 1-O-[2-[8-(2-hexyldecanoyloxy)octanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propyl] 8-O-pentadecan-7-yl octanedioate (CID 175624418) is 1-O-[2-[8-(2-hexyldecanoyloxy)octanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propyl] 8-O-pentadecan-7-yl octanedioate.
What is the SMILES notation for 1-O-[2-[8-(2-hexyldecanoyloxy)octanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propyl] 8-O-pentadecan-7-yl octanedioate?
The canonical SMILES for 1-O-[2-[8-(2-hexyldecanoyloxy)octanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propyl] 8-O-pentadecan-7-yl octanedioate is CCCCCCCCC(CCCCCC)OC(=O)CCCCCCC(=O)OCC(CN(C)CCO)OC(=O)CCCCCCCOC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of 1-O-[2-[8-(2-hexyldecanoyloxy)octanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propyl] 8-O-pentadecan-7-yl octanedioate?
The InChIKey is ZLIHKSVTPUNSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H101NO9/c1-6-10-14-18-21-28-36-47(35-27-16-12-8-3)53(59)60-44-34-26-20-23-32-41-52(58)63-49(45-54(5)42-43-55)46-61-50(56)39-31-24-25-33-40-51(57)62-48(37-29-17-13-9-4)38-30-22-19-15-11-7-2/h47-49,55H,6-46H2,1-5H3.
What are the key properties of 1-O-[2-[8-(2-hexyldecanoyloxy)octanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propyl] 8-O-pentadecan-7-yl octanedioate?
1-O-[2-[8-(2-hexyldecanoyloxy)octanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propyl] 8-O-pentadecan-7-yl octanedioate has a molecular weight of 896.39 g/mol, XLogP of 13.56, 48 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[8-(2-hexyldecanoyloxy)octanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propyl] 8-O-pentadecan-7-yl octanedioate is sourced from PubChem (CID 175624418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).