[2-(2-hexylundecanoyloxy)-3-[5-[2-hydroxyethyl(methyl)amino]pentanoyloxy]propyl] (2S)-2-hexyldodecanoate

C46H89NO7 — CID 170791159

IUPAC[2-(2-hexylundecanoyloxy)-3-[5-[2-hydroxyethyl(methyl)amino]pentanoyloxy]propyl] (2S)-2-hexyldodecanoate
SMILESCCCCCCCCCC[C@H](CCCCCC)C(=O)OCC(COC(=O)CCCCN(C)CCO)OC(=O)C(CCCCCC)CCCCCCCCC
InChIInChI=1S/C46H89NO7/c1-6-10-14-18-20-22-24-27-32-41(31-25-16-12-8-3)45(50)53-40-43(39-52-44(49)35-29-30-36-47(5)37-38-48)54-46(51)42(33-26-17-13-9-4)34-28-23-21-19-15-11-7-2/h41-43,48H,6-40H2,1-5H3/t41-,42?,43?/m0/s1
InChIKeyVBQLJASKCANLOK-BFGRSCGHSA-N
MW768.22 g/mol
LogP11.92
Rot. Bonds41

About [2-(2-hexylundecanoyloxy)-3-[5-[2-hydroxyethyl(methyl)amino]pentanoyloxy]propyl] (2S)-2-hexyldodecanoate

[2-(2-hexylundecanoyloxy)-3-[5-[2-hydroxyethyl(methyl)amino]pentanoyloxy]propyl] (2S)-2-hexyldodecanoate (PubChem CID 170791159) has the molecular formula C46H89NO7 and a molecular weight of 768.22 g/mol. Its IUPAC name is [2-(2-hexylundecanoyloxy)-3-[5-[2-hydroxyethyl(methyl)amino]pentanoyloxy]propyl] (2S)-2-hexyldodecanoate.

Molecular Properties

Compound Name[2-(2-hexylundecanoyloxy)-3-[5-[2-hydroxyethyl(methyl)amino]pentanoyloxy]propyl] (2S)-2-hexyldodecanoate
PubChem CID170791159
Molecular FormulaC46H89NO7
Molecular Weight768.22 g/mol
Exact Mass767.66
IUPAC Name[2-(2-hexylundecanoyloxy)-3-[5-[2-hydroxyethyl(methyl)amino]pentanoyloxy]propyl] (2S)-2-hexyldodecanoate
SMILESCCCCCCCCCC[C@H](CCCCCC)C(=O)OCC(COC(=O)CCCCN(C)CCO)OC(=O)C(CCCCCC)CCCCCCCCC
InChIInChI=1S/C46H89NO7/c1-6-10-14-18-20-22-24-27-32-41(31-25-16-12-8-3)45(50)53-40-43(39-52-44(49)35-29-30-36-47(5)37-38-48)54-46(51)42(33-26-17-13-9-4)34-28-23-21-19-15-11-7-2/h41-43,48H,6-40H2,1-5H3/t41-,42?,43?/m0/s1
InChIKeyVBQLJASKCANLOK-BFGRSCGHSA-N
XLogP11.92
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds41
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.22
LogP ≤ 511.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[7-[2-[7-(2-hexyldecanoyloxy)heptanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propoxy]-7-oxoheptyl] 2-hexyldecanoate
CID 175624363
1-O-[2-[8-(2-hexyldecanoyloxy)octanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propyl] 8-O-pentadecan-7-yl octanedioate
CID 175624418
[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
2-[6-(dimethylamino)hexanoyloxy]tridecyl 2-nonylundecanoate
CID 169320499
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
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
[3-[2-hydroxyethyl(methyl)amino]-2-tetradecanoyloxypropyl] tetradecanoate
CID 87500824
[2-[4-[2-hydroxyethyl(methyl)amino]butanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 54424817
[2-octanoyloxy-3-(2-propylpentanoyloxy)propyl] octanoate
CID 135153106
[(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate
CID 171051915
8-O-[1-[8-(dioctylamino)-8-oxooctanoyl]oxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] 1-O-heptadecan-9-yl octanedioate
CID 175624395

Frequently Asked Questions

What is the IUPAC name of [2-(2-hexylundecanoyloxy)-3-[5-[2-hydroxyethyl(methyl)amino]pentanoyloxy]propyl] (2S)-2-hexyldodecanoate?
The IUPAC name of [2-(2-hexylundecanoyloxy)-3-[5-[2-hydroxyethyl(methyl)amino]pentanoyloxy]propyl] (2S)-2-hexyldodecanoate (CID 170791159) is [2-(2-hexylundecanoyloxy)-3-[5-[2-hydroxyethyl(methyl)amino]pentanoyloxy]propyl] (2S)-2-hexyldodecanoate.
What is the SMILES notation for [2-(2-hexylundecanoyloxy)-3-[5-[2-hydroxyethyl(methyl)amino]pentanoyloxy]propyl] (2S)-2-hexyldodecanoate?
The canonical SMILES for [2-(2-hexylundecanoyloxy)-3-[5-[2-hydroxyethyl(methyl)amino]pentanoyloxy]propyl] (2S)-2-hexyldodecanoate is CCCCCCCCCC[C@H](CCCCCC)C(=O)OCC(COC(=O)CCCCN(C)CCO)OC(=O)C(CCCCCC)CCCCCCCCC.
What is the InChIKey of [2-(2-hexylundecanoyloxy)-3-[5-[2-hydroxyethyl(methyl)amino]pentanoyloxy]propyl] (2S)-2-hexyldodecanoate?
The InChIKey is VBQLJASKCANLOK-BFGRSCGHSA-N. The full InChI is InChI=1S/C46H89NO7/c1-6-10-14-18-20-22-24-27-32-41(31-25-16-12-8-3)45(50)53-40-43(39-52-44(49)35-29-30-36-47(5)37-38-48)54-46(51)42(33-26-17-13-9-4)34-28-23-21-19-15-11-7-2/h41-43,48H,6-40H2,1-5H3/t41-,42?,43?/m0/s1.
What are the key properties of [2-(2-hexylundecanoyloxy)-3-[5-[2-hydroxyethyl(methyl)amino]pentanoyloxy]propyl] (2S)-2-hexyldodecanoate?
[2-(2-hexylundecanoyloxy)-3-[5-[2-hydroxyethyl(methyl)amino]pentanoyloxy]propyl] (2S)-2-hexyldodecanoate has a molecular weight of 768.22 g/mol, XLogP of 11.92, 41 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hexylundecanoyloxy)-3-[5-[2-hydroxyethyl(methyl)amino]pentanoyloxy]propyl] (2S)-2-hexyldodecanoate is sourced from PubChem (CID 170791159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).