heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-2,2-dimethyloctanoate

C56H111NO5 — CID 176602392

IUPACheptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-2,2-dimethyloctanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCO)CCCCCCC(C)(C)C(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C56H111NO5/c1-7-11-15-19-24-32-42-52(43-33-25-20-16-12-8-2)61-54(59)46-36-28-23-30-38-48-57(50-40-41-51-58)49-39-31-29-37-47-56(5,6)55(60)62-53(44-34-26-21-17-13-9-3)45-35-27-22-18-14-10-4/h52-53,58H,7-51H2,1-6H3
InChIKeyFQRGXAOXQPQACH-UHFFFAOYSA-N
MW878.51 g/mol
LogP17.20
Rot. Bonds50

About heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-2,2-dimethyloctanoate

heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-2,2-dimethyloctanoate (PubChem CID 176602392) has the molecular formula C56H111NO5 and a molecular weight of 878.51 g/mol. Its IUPAC name is heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-2,2-dimethyloctanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-2,2-dimethyloctanoate
PubChem CID176602392
Molecular FormulaC56H111NO5
Molecular Weight878.51 g/mol
Exact Mass877.85
IUPAC Nameheptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-2,2-dimethyloctanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCO)CCCCCCC(C)(C)C(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C56H111NO5/c1-7-11-15-19-24-32-42-52(43-33-25-20-16-12-8-2)61-54(59)46-36-28-23-30-38-48-57(50-40-41-51-58)49-39-31-29-37-47-56(5,6)55(60)62-53(44-34-26-21-17-13-9-3)45-35-27-22-18-14-10-4/h52-53,58H,7-51H2,1-6H3
InChIKeyFQRGXAOXQPQACH-UHFFFAOYSA-N
XLogP17.20
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.51
LogP ≤ 517.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-2,2-dimethyloctanoate with MolForge

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Launch Full Analysis

Related Compounds

nonadecan-10-yl 8-[(6-dodecoxy-6-oxohexyl)-(2-hydroxyethyl)amino]-2,2-dimethyloctanoate
CID 176602668
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
CID 156709912
[7-[4-hydroxybutyl-(8-nonadecan-10-yloxy-8-oxooctyl)amino]-2,2-dimethylheptyl] undecanoate
CID 176602868
heptadecan-9-yl 8-[2-[[4-[2-[[5,5-dimethyl-6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]amino]-2,2-dimethyloctanoate
CID 174307014
heptadecan-9-yl 8-[3-hydroxypropyl(6-nonoxycarbonyloxyhexyl)amino]-2,2-dimethyloctanoate
CID 176602883
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
undecyl 8-[(8-henicosan-11-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-6,6-dimethyloctanoate
CID 176602396
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-2,2-dimethyloctanoate?
The IUPAC name of heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-2,2-dimethyloctanoate (CID 176602392) is heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-2,2-dimethyloctanoate.
What is the SMILES notation for heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-2,2-dimethyloctanoate?
The canonical SMILES for heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-2,2-dimethyloctanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCO)CCCCCCC(C)(C)C(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-2,2-dimethyloctanoate?
The InChIKey is FQRGXAOXQPQACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H111NO5/c1-7-11-15-19-24-32-42-52(43-33-25-20-16-12-8-2)61-54(59)46-36-28-23-30-38-48-57(50-40-41-51-58)49-39-31-29-37-47-56(5,6)55(60)62-53(44-34-26-21-17-13-9-3)45-35-27-22-18-14-10-4/h52-53,58H,7-51H2,1-6H3.
What are the key properties of heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-2,2-dimethyloctanoate?
heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-2,2-dimethyloctanoate has a molecular weight of 878.51 g/mol, XLogP of 17.20, 50 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-2,2-dimethyloctanoate is sourced from PubChem (CID 176602392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).