[7-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]-2-methylheptyl] decanoate

C45H89NO5 — CID 176602517

IUPAC[7-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]-2-methylheptyl] decanoate
SMILESCCCCCCCCCC(=O)OCC(C)CCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C45H89NO5/c1-5-8-11-14-17-21-28-35-44(48)50-41-42(4)32-25-24-31-38-46(39-40-47)37-30-23-18-22-29-36-45(49)51-43(33-26-19-15-12-9-6-2)34-27-20-16-13-10-7-3/h42-43,47H,5-41H2,1-4H3
InChIKeyXPJBTAZDBAGGSV-UHFFFAOYSA-N
MW724.21 g/mol
LogP12.91
Rot. Bonds41

About [7-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]-2-methylheptyl] decanoate

[7-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]-2-methylheptyl] decanoate (PubChem CID 176602517) has the molecular formula C45H89NO5 and a molecular weight of 724.21 g/mol. Its IUPAC name is [7-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]-2-methylheptyl] decanoate.

Molecular Properties

Compound Name[7-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]-2-methylheptyl] decanoate
PubChem CID176602517
Molecular FormulaC45H89NO5
Molecular Weight724.21 g/mol
Exact Mass723.67
IUPAC Name[7-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]-2-methylheptyl] decanoate
SMILESCCCCCCCCCC(=O)OCC(C)CCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C45H89NO5/c1-5-8-11-14-17-21-28-35-44(48)50-41-42(4)32-25-24-31-38-46(39-40-47)37-30-23-18-22-29-36-45(49)51-43(33-26-19-15-12-9-6-2)34-27-20-16-13-10-7-3/h42-43,47H,5-41H2,1-4H3
InChIKeyXPJBTAZDBAGGSV-UHFFFAOYSA-N
XLogP12.91
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.21
LogP ≤ 512.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

heptadecan-9-yl 8-[6,10-dimethyloctadecyl(2-hydroxyethyl)amino]octanoate
CID 155782414
2-methylnonyl 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 135329776
2-methylnonyl 8-[ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 170755185
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
heptadecan-9-yl 8-[(7-decan-2-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 155275722
heptadecan-9-yl 8-[(6-decan-2-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 126717382
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
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

Frequently Asked Questions

What is the IUPAC name of [7-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]-2-methylheptyl] decanoate?
The IUPAC name of [7-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]-2-methylheptyl] decanoate (CID 176602517) is [7-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]-2-methylheptyl] decanoate.
What is the SMILES notation for [7-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]-2-methylheptyl] decanoate?
The canonical SMILES for [7-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]-2-methylheptyl] decanoate is CCCCCCCCCC(=O)OCC(C)CCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of [7-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]-2-methylheptyl] decanoate?
The InChIKey is XPJBTAZDBAGGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H89NO5/c1-5-8-11-14-17-21-28-35-44(48)50-41-42(4)32-25-24-31-38-46(39-40-47)37-30-23-18-22-29-36-45(49)51-43(33-26-19-15-12-9-6-2)34-27-20-16-13-10-7-3/h42-43,47H,5-41H2,1-4H3.
What are the key properties of [7-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]-2-methylheptyl] decanoate?
[7-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]-2-methylheptyl] decanoate has a molecular weight of 724.21 g/mol, XLogP of 12.91, 41 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]-2-methylheptyl] decanoate is sourced from PubChem (CID 176602517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).