heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate

C31H63NO4 — CID 156709912

IUPACheptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCO
InChIInChI=1S/C31H63NO4/c1-3-5-7-9-12-16-22-30(23-17-13-10-8-6-4-2)36-31(35)24-18-14-11-15-19-25-32(27-29-34)26-20-21-28-33/h30,33-34H,3-29H2,1-2H3
InChIKeyQWSCCNXKHNPWOD-UHFFFAOYSA-N
MW513.85 g/mol
LogP7.81
Rot. Bonds29

About heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate

heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate (PubChem CID 156709912) has the molecular formula C31H63NO4 and a molecular weight of 513.85 g/mol. Its IUPAC name is heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
PubChem CID156709912
Molecular FormulaC31H63NO4
Molecular Weight513.85 g/mol
Exact Mass513.48
IUPAC Nameheptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCO
InChIInChI=1S/C31H63NO4/c1-3-5-7-9-12-16-22-30(23-17-13-10-8-6-4-2)36-31(35)24-18-14-11-15-19-25-32(27-29-34)26-20-21-28-33/h30,33-34H,3-29H2,1-2H3
InChIKeyQWSCCNXKHNPWOD-UHFFFAOYSA-N
XLogP7.81
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.85
LogP ≤ 57.81
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-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
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-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate (CID 156709912) is heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCO.
What is the InChIKey of heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate?
The InChIKey is QWSCCNXKHNPWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H63NO4/c1-3-5-7-9-12-16-22-30(23-17-13-10-8-6-4-2)36-31(35)24-18-14-11-15-19-25-32(27-29-34)26-20-21-28-33/h30,33-34H,3-29H2,1-2H3.
What are the key properties of heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate?
heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate has a molecular weight of 513.85 g/mol, XLogP of 7.81, 29 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate is sourced from PubChem (CID 156709912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).