heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate

C33H67NO3 — CID 167496273

IUPACheptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCN(CCO)CCCCCCCC
InChIInChI=1S/C33H67NO3/c1-4-7-10-13-16-20-25-32(26-21-17-14-11-8-5-2)37-33(36)27-22-19-24-29-34(30-31-35)28-23-18-15-12-9-6-3/h32,35H,4-31H2,1-3H3
InChIKeyJAOLKJYHXAVVOV-UHFFFAOYSA-N
MW525.90 g/mol
LogP9.61
Rot. Bonds30

About heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate

heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate (PubChem CID 167496273) has the molecular formula C33H67NO3 and a molecular weight of 525.90 g/mol. Its IUPAC name is heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
PubChem CID167496273
Molecular FormulaC33H67NO3
Molecular Weight525.90 g/mol
Exact Mass525.51
IUPAC Nameheptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCN(CCO)CCCCCCCC
InChIInChI=1S/C33H67NO3/c1-4-7-10-13-16-20-25-32(26-21-17-14-11-8-5-2)37-33(36)27-22-19-24-29-34(30-31-35)28-23-18-15-12-9-6-3/h32,35H,4-31H2,1-3H3
InChIKeyJAOLKJYHXAVVOV-UHFFFAOYSA-N
XLogP9.61
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.90
LogP ≤ 59.61
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

hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate
CID 167389138
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278478
heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
CID 156709912
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718
heptadecan-9-yl 8-[(6-decan-2-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 126717382
heptadecan-9-yl 8-[6,10-dimethyloctadecyl(2-hydroxyethyl)amino]octanoate
CID 155782414
heptadecan-9-yl 8-[(7-decan-2-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 155275722
heptadecan-9-yl 8-[2-hydroxyethyl(3-pentoxypropyl)amino]octanoate
CID 126717421

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate?
The IUPAC name of heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate (CID 167496273) is heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate.
What is the SMILES notation for heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate?
The canonical SMILES for heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCN(CCO)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate?
The InChIKey is JAOLKJYHXAVVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H67NO3/c1-4-7-10-13-16-20-25-32(26-21-17-14-11-8-5-2)37-33(36)27-22-19-24-29-34(30-31-35)28-23-18-15-12-9-6-3/h32,35H,4-31H2,1-3H3.
What are the key properties of heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate?
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate has a molecular weight of 525.90 g/mol, XLogP of 9.61, 30 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate is sourced from PubChem (CID 167496273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).