heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate

C33H67NO4 — CID 156709901

IUPACheptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCO
InChIInChI=1S/C33H67NO4/c1-3-5-7-9-12-18-24-32(25-19-13-10-8-6-4-2)38-33(37)26-20-14-11-15-21-27-34(29-31-36)28-22-16-17-23-30-35/h32,35-36H,3-31H2,1-2H3
InChIKeyOWKKHGDETSTCFG-UHFFFAOYSA-N
MW541.90 g/mol
LogP8.59
Rot. Bonds31

About heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate

heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate (PubChem CID 156709901) has the molecular formula C33H67NO4 and a molecular weight of 541.90 g/mol. Its IUPAC name is heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
PubChem CID156709901
Molecular FormulaC33H67NO4
Molecular Weight541.90 g/mol
Exact Mass541.51
IUPAC Nameheptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCO
InChIInChI=1S/C33H67NO4/c1-3-5-7-9-12-18-24-32(25-19-13-10-8-6-4-2)38-33(37)26-20-14-11-15-21-27-34(29-31-36)28-22-16-17-23-30-35/h32,35-36H,3-31H2,1-2H3
InChIKeyOWKKHGDETSTCFG-UHFFFAOYSA-N
XLogP8.59
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.90
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
CID 156709912
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
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
nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278478
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 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate (CID 156709901) is heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCO.
What is the InChIKey of heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate?
The InChIKey is OWKKHGDETSTCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H67NO4/c1-3-5-7-9-12-18-24-32(25-19-13-10-8-6-4-2)38-33(37)26-20-14-11-15-21-27-34(29-31-36)28-22-16-17-23-30-35/h32,35-36H,3-31H2,1-2H3.
What are the key properties of heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate?
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate has a molecular weight of 541.90 g/mol, XLogP of 8.59, 31 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate is sourced from PubChem (CID 156709901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).