2-hexyldecyl 6-[cyclopentyl(2-hydroxyethyl)amino]hexanoate

C29H57NO3 — CID 169317504

IUPAC2-hexyldecyl 6-[cyclopentyl(2-hydroxyethyl)amino]hexanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCO)C1CCCC1
InChIInChI=1S/C29H57NO3/c1-3-5-7-9-10-13-19-27(18-12-8-6-4-2)26-33-29(32)22-14-11-17-23-30(24-25-31)28-20-15-16-21-28/h27-28,31H,3-26H2,1-2H3
InChIKeyXCEQAOXYNMVKOM-UHFFFAOYSA-N
MW467.78 g/mol
LogP7.66
Rot. Bonds23

About 2-hexyldecyl 6-[cyclopentyl(2-hydroxyethyl)amino]hexanoate

2-hexyldecyl 6-[cyclopentyl(2-hydroxyethyl)amino]hexanoate (PubChem CID 169317504) has the molecular formula C29H57NO3 and a molecular weight of 467.78 g/mol. Its IUPAC name is 2-hexyldecyl 6-[cyclopentyl(2-hydroxyethyl)amino]hexanoate.

Molecular Properties

Compound Name2-hexyldecyl 6-[cyclopentyl(2-hydroxyethyl)amino]hexanoate
PubChem CID169317504
Molecular FormulaC29H57NO3
Molecular Weight467.78 g/mol
Exact Mass467.43
IUPAC Name2-hexyldecyl 6-[cyclopentyl(2-hydroxyethyl)amino]hexanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCO)C1CCCC1
InChIInChI=1S/C29H57NO3/c1-3-5-7-9-10-13-19-27(18-12-8-6-4-2)26-33-29(32)22-14-11-17-23-30(24-25-31)28-20-15-16-21-28/h27-28,31H,3-26H2,1-2H3
InChIKeyXCEQAOXYNMVKOM-UHFFFAOYSA-N
XLogP7.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.78
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(hexadecanoyloxymethyl)hexyl] 3-hexylundecanoate
CID 168857855
2-hexyldodecyl 7-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[7-(2-hexyldodecoxy)-7-oxoheptyl]amino]heptanoate
CID 164773541
2-hexyldecyl 6-[2-[cyclohexyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317366
2-hexyldecyl 6-[2-[cycloheptyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317424
2-hexyldecyl 6-[3-[cyclobutyl(2-hydroxyethyl)amino]propanoyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
CID 164773540
[6-[cyclooctyl-[2-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317589
[6-[2-[cyclohexyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]ethyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317390
[6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-octylundecanoyloxymethyl)hexyl] 3-octylundecanoate
CID 168857952
[6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] 3-hexylundecanoate
CID 168857923
2-octyldecyl 6-[(3,3-difluorocyclobutyl)-(2-hydroxyethyl)amino]hexanoate
CID 169317747
[6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 168858066
undecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate
CID 164773655

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 6-[cyclopentyl(2-hydroxyethyl)amino]hexanoate?
The IUPAC name of 2-hexyldecyl 6-[cyclopentyl(2-hydroxyethyl)amino]hexanoate (CID 169317504) is 2-hexyldecyl 6-[cyclopentyl(2-hydroxyethyl)amino]hexanoate.
What is the SMILES notation for 2-hexyldecyl 6-[cyclopentyl(2-hydroxyethyl)amino]hexanoate?
The canonical SMILES for 2-hexyldecyl 6-[cyclopentyl(2-hydroxyethyl)amino]hexanoate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCO)C1CCCC1.
What is the InChIKey of 2-hexyldecyl 6-[cyclopentyl(2-hydroxyethyl)amino]hexanoate?
The InChIKey is XCEQAOXYNMVKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57NO3/c1-3-5-7-9-10-13-19-27(18-12-8-6-4-2)26-33-29(32)22-14-11-17-23-30(24-25-31)28-20-15-16-21-28/h27-28,31H,3-26H2,1-2H3.
What are the key properties of 2-hexyldecyl 6-[cyclopentyl(2-hydroxyethyl)amino]hexanoate?
2-hexyldecyl 6-[cyclopentyl(2-hydroxyethyl)amino]hexanoate has a molecular weight of 467.78 g/mol, XLogP of 7.66, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 6-[cyclopentyl(2-hydroxyethyl)amino]hexanoate is sourced from PubChem (CID 169317504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).