2-hexyloctyl 6-[2,3-di(hexanoyloxy)propyl-(2-hydroxyethyl)amino]hexanoate

C37H71NO7 — CID 168857824

IUPAC2-hexyloctyl 6-[2,3-di(hexanoyloxy)propyl-(2-hydroxyethyl)amino]hexanoate
SMILESCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCO)CC(COC(=O)CCCCC)OC(=O)CCCCC
InChIInChI=1S/C37H71NO7/c1-5-9-13-18-22-33(23-19-14-10-6-2)31-43-35(40)25-20-15-21-27-38(28-29-39)30-34(45-37(42)26-17-12-8-4)32-44-36(41)24-16-11-7-3/h33-34,39H,5-32H2,1-4H3
InChIKeyGQLXPTXSJPRUHK-UHFFFAOYSA-N
MW641.98 g/mol
LogP8.56
Rot. Bonds33

About 2-hexyloctyl 6-[2,3-di(hexanoyloxy)propyl-(2-hydroxyethyl)amino]hexanoate

2-hexyloctyl 6-[2,3-di(hexanoyloxy)propyl-(2-hydroxyethyl)amino]hexanoate (PubChem CID 168857824) has the molecular formula C37H71NO7 and a molecular weight of 641.98 g/mol. Its IUPAC name is 2-hexyloctyl 6-[2,3-di(hexanoyloxy)propyl-(2-hydroxyethyl)amino]hexanoate.

Molecular Properties

Compound Name2-hexyloctyl 6-[2,3-di(hexanoyloxy)propyl-(2-hydroxyethyl)amino]hexanoate
PubChem CID168857824
Molecular FormulaC37H71NO7
Molecular Weight641.98 g/mol
Exact Mass641.52
IUPAC Name2-hexyloctyl 6-[2,3-di(hexanoyloxy)propyl-(2-hydroxyethyl)amino]hexanoate
SMILESCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCO)CC(COC(=O)CCCCC)OC(=O)CCCCC
InChIInChI=1S/C37H71NO7/c1-5-9-13-18-22-33(23-19-14-10-6-2)31-43-35(40)25-20-15-21-27-38(28-29-39)30-34(45-37(42)26-17-12-8-4)32-44-36(41)24-16-11-7-3/h33-34,39H,5-32H2,1-4H3
InChIKeyGQLXPTXSJPRUHK-UHFFFAOYSA-N
XLogP8.56
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.98
LogP ≤ 58.56
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

2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
[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-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[3-[ethyl(2-hydroxyethyl)amino]propyl]amino]hexanoate
CID 171073956
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-hydroxyethyl)amino]hexanoate
CID 168858065
[7-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]-2-methylheptyl] decanoate
CID 176602517
ethane;2-hexyldecyl 6-[6-(2-hexyldecoxy)hept-6-enyl-(2-hydroxyethyl)amino]hexanoate
CID 171107837
2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate
CID 176916994

Frequently Asked Questions

What is the IUPAC name of 2-hexyloctyl 6-[2,3-di(hexanoyloxy)propyl-(2-hydroxyethyl)amino]hexanoate?
The IUPAC name of 2-hexyloctyl 6-[2,3-di(hexanoyloxy)propyl-(2-hydroxyethyl)amino]hexanoate (CID 168857824) is 2-hexyloctyl 6-[2,3-di(hexanoyloxy)propyl-(2-hydroxyethyl)amino]hexanoate.
What is the SMILES notation for 2-hexyloctyl 6-[2,3-di(hexanoyloxy)propyl-(2-hydroxyethyl)amino]hexanoate?
The canonical SMILES for 2-hexyloctyl 6-[2,3-di(hexanoyloxy)propyl-(2-hydroxyethyl)amino]hexanoate is CCCCCCC(CCCCCC)COC(=O)CCCCCN(CCO)CC(COC(=O)CCCCC)OC(=O)CCCCC.
What is the InChIKey of 2-hexyloctyl 6-[2,3-di(hexanoyloxy)propyl-(2-hydroxyethyl)amino]hexanoate?
The InChIKey is GQLXPTXSJPRUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H71NO7/c1-5-9-13-18-22-33(23-19-14-10-6-2)31-43-35(40)25-20-15-21-27-38(28-29-39)30-34(45-37(42)26-17-12-8-4)32-44-36(41)24-16-11-7-3/h33-34,39H,5-32H2,1-4H3.
What are the key properties of 2-hexyloctyl 6-[2,3-di(hexanoyloxy)propyl-(2-hydroxyethyl)amino]hexanoate?
2-hexyloctyl 6-[2,3-di(hexanoyloxy)propyl-(2-hydroxyethyl)amino]hexanoate has a molecular weight of 641.98 g/mol, XLogP of 8.56, 33 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyloctyl 6-[2,3-di(hexanoyloxy)propyl-(2-hydroxyethyl)amino]hexanoate is sourced from PubChem (CID 168857824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).