heptadecan-9-yl 8-[2-hydroxyethyl(3-pentoxypropyl)amino]octanoate

C35H71NO4 — CID 126717421

IUPACheptadecan-9-yl 8-[2-hydroxyethyl(3-pentoxypropyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCOCCCCC
InChIInChI=1S/C35H71NO4/c1-4-7-10-12-15-19-25-34(26-20-16-13-11-8-5-2)40-35(38)27-21-17-14-18-22-28-36(30-31-37)29-24-33-39-32-23-9-6-3/h34,37H,4-33H2,1-3H3
InChIKeyCDGQELBQUCTQAY-UHFFFAOYSA-N
MW569.96 g/mol
LogP9.63
Rot. Bonds33

About heptadecan-9-yl 8-[2-hydroxyethyl(3-pentoxypropyl)amino]octanoate

heptadecan-9-yl 8-[2-hydroxyethyl(3-pentoxypropyl)amino]octanoate (PubChem CID 126717421) has the molecular formula C35H71NO4 and a molecular weight of 569.96 g/mol. Its IUPAC name is heptadecan-9-yl 8-[2-hydroxyethyl(3-pentoxypropyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[2-hydroxyethyl(3-pentoxypropyl)amino]octanoate
PubChem CID126717421
Molecular FormulaC35H71NO4
Molecular Weight569.96 g/mol
Exact Mass569.54
IUPAC Nameheptadecan-9-yl 8-[2-hydroxyethyl(3-pentoxypropyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCOCCCCC
InChIInChI=1S/C35H71NO4/c1-4-7-10-12-15-19-25-34(26-20-16-13-11-8-5-2)40-35(38)27-21-17-14-18-22-28-36(30-31-37)29-24-33-39-32-23-9-6-3/h34,37H,4-33H2,1-3H3
InChIKeyCDGQELBQUCTQAY-UHFFFAOYSA-N
XLogP9.63
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.96
LogP ≤ 59.63
H-Bond Donors ≤ 51
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-oxo-6-(2-undecoxyethoxy)hexyl]amino]octanoate
CID 172948289
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
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 166923378
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
undecyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 163297075
heptadecan-9-yl 8-[2-hydroxyethyl-(7-oxo-7-undecoxyheptyl)amino]octanoate
CID 163297076
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[2-hydroxyethyl(3-pentoxypropyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[2-hydroxyethyl(3-pentoxypropyl)amino]octanoate (CID 126717421) is heptadecan-9-yl 8-[2-hydroxyethyl(3-pentoxypropyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[2-hydroxyethyl(3-pentoxypropyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[2-hydroxyethyl(3-pentoxypropyl)amino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCOCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[2-hydroxyethyl(3-pentoxypropyl)amino]octanoate?
The InChIKey is CDGQELBQUCTQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H71NO4/c1-4-7-10-12-15-19-25-34(26-20-16-13-11-8-5-2)40-35(38)27-21-17-14-18-22-28-36(30-31-37)29-24-33-39-32-23-9-6-3/h34,37H,4-33H2,1-3H3.
What are the key properties of heptadecan-9-yl 8-[2-hydroxyethyl(3-pentoxypropyl)amino]octanoate?
heptadecan-9-yl 8-[2-hydroxyethyl(3-pentoxypropyl)amino]octanoate has a molecular weight of 569.96 g/mol, XLogP of 9.63, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[2-hydroxyethyl(3-pentoxypropyl)amino]octanoate is sourced from PubChem (CID 126717421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).