heptadecan-9-yl 7-hydroxy-8-[5-hydroxypentyl(tetradecyl)amino]octanoate

C44H89NO4 — CID 171428752

IUPACheptadecan-9-yl 7-hydroxy-8-[5-hydroxypentyl(tetradecyl)amino]octanoate
SMILESCCCCCCCCCCCCCCN(CCCCCO)CC(O)CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C44H89NO4/c1-4-7-10-13-16-17-18-19-20-21-24-31-38-45(39-32-26-33-40-46)41-42(47)34-27-25-30-37-44(48)49-43(35-28-22-14-11-8-5-2)36-29-23-15-12-9-6-3/h42-43,46-47H,4-41H2,1-3H3
InChIKeyMSJMSNUIUIGHDZ-UHFFFAOYSA-N
MW696.20 g/mol
LogP12.88
Rot. Bonds41

About heptadecan-9-yl 7-hydroxy-8-[5-hydroxypentyl(tetradecyl)amino]octanoate

heptadecan-9-yl 7-hydroxy-8-[5-hydroxypentyl(tetradecyl)amino]octanoate (PubChem CID 171428752) has the molecular formula C44H89NO4 and a molecular weight of 696.20 g/mol. Its IUPAC name is heptadecan-9-yl 7-hydroxy-8-[5-hydroxypentyl(tetradecyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 7-hydroxy-8-[5-hydroxypentyl(tetradecyl)amino]octanoate
PubChem CID171428752
Molecular FormulaC44H89NO4
Molecular Weight696.20 g/mol
Exact Mass695.68
IUPAC Nameheptadecan-9-yl 7-hydroxy-8-[5-hydroxypentyl(tetradecyl)amino]octanoate
SMILESCCCCCCCCCCCCCCN(CCCCCO)CC(O)CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C44H89NO4/c1-4-7-10-13-16-17-18-19-20-21-24-31-38-45(39-32-26-33-40-46)41-42(47)34-27-25-30-37-44(48)49-43(35-28-22-14-11-8-5-2)36-29-23-15-12-9-6-3/h42-43,46-47H,4-41H2,1-3H3
InChIKeyMSJMSNUIUIGHDZ-UHFFFAOYSA-N
XLogP12.88
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.20
LogP ≤ 512.88
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

nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-7-hydroxyoctanoate
CID 171428744
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 171428746
dodecan-4-yl 8-[2,3-dihydroxypropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 135329764
pentyl 8-[(8-heptadecan-9-yloxy-2-hydroxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 176869604
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
CID 156709912
dodecan-4-yl 8-[2,3-dihydroxypropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;methane
CID 161476893
heptadecan-9-yl 7-hydroxy-8-[3-hydroxypropyl-[3-(8-methylnonoxy)-3-oxopropyl]amino]octanoate
CID 176869639
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-4-yl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-(5-decan-4-yloxy-5-oxopentyl)amino]butyl]amino]pentanoate
CID 172572303

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 7-hydroxy-8-[5-hydroxypentyl(tetradecyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 7-hydroxy-8-[5-hydroxypentyl(tetradecyl)amino]octanoate (CID 171428752) is heptadecan-9-yl 7-hydroxy-8-[5-hydroxypentyl(tetradecyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 7-hydroxy-8-[5-hydroxypentyl(tetradecyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 7-hydroxy-8-[5-hydroxypentyl(tetradecyl)amino]octanoate is CCCCCCCCCCCCCCN(CCCCCO)CC(O)CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 7-hydroxy-8-[5-hydroxypentyl(tetradecyl)amino]octanoate?
The InChIKey is MSJMSNUIUIGHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H89NO4/c1-4-7-10-13-16-17-18-19-20-21-24-31-38-45(39-32-26-33-40-46)41-42(47)34-27-25-30-37-44(48)49-43(35-28-22-14-11-8-5-2)36-29-23-15-12-9-6-3/h42-43,46-47H,4-41H2,1-3H3.
What are the key properties of heptadecan-9-yl 7-hydroxy-8-[5-hydroxypentyl(tetradecyl)amino]octanoate?
heptadecan-9-yl 7-hydroxy-8-[5-hydroxypentyl(tetradecyl)amino]octanoate has a molecular weight of 696.20 g/mol, XLogP of 12.88, 41 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 7-hydroxy-8-[5-hydroxypentyl(tetradecyl)amino]octanoate is sourced from PubChem (CID 171428752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).