4-pentylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate

C50H99NO5 — CID 168892113

IUPAC4-pentylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCCCC(CCCCC)CCCCC)C(C)CO
InChIInChI=1S/C50H99NO5/c1-6-10-14-16-20-28-38-48(39-29-21-17-15-11-7-2)56-50(54)41-31-23-19-25-33-43-51(46(5)45-52)42-32-24-18-22-30-40-49(53)55-44-34-37-47(35-26-12-8-3)36-27-13-9-4/h46-48,52H,6-45H2,1-5H3
InChIKeyFHUFYISRQBVQJO-UHFFFAOYSA-N
MW794.34 g/mol
LogP14.86
Rot. Bonds45

About 4-pentylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate

4-pentylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate (PubChem CID 168892113) has the molecular formula C50H99NO5 and a molecular weight of 794.34 g/mol. Its IUPAC name is 4-pentylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate.

Molecular Properties

Compound Name4-pentylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate
PubChem CID168892113
Molecular FormulaC50H99NO5
Molecular Weight794.34 g/mol
Exact Mass793.75
IUPAC Name4-pentylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCCCC(CCCCC)CCCCC)C(C)CO
InChIInChI=1S/C50H99NO5/c1-6-10-14-16-20-28-38-48(39-29-21-17-15-11-7-2)56-50(54)41-31-23-19-25-33-43-51(46(5)45-52)42-32-24-18-22-30-40-49(53)55-44-34-37-47(35-26-12-8-3)36-27-13-9-4/h46-48,52H,6-45H2,1-5H3
InChIKeyFHUFYISRQBVQJO-UHFFFAOYSA-N
XLogP14.86
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.34
LogP ≤ 514.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-pentylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate with MolForge

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Launch Full Analysis

Related Compounds

hexyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate
CID 155278430
dodecan-4-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate
CID 167389142
hexadecan-8-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]nonanoate
CID 146387444
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
heptadecan-9-yl 8-[ethyl(10-octanoyloxydecan-2-yl)amino]octanoate
CID 170369583
1-O-[14-[3-[9-[4-(dimethylamino)butanoyloxy]-17-oxo-17-(4-pentylnonoxy)heptadecanoyl]oxypropyl]-9,10-dimethyl-5-pentylnonadecyl] 17-O-(5-pentyldecyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 123521864
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854

Frequently Asked Questions

What is the IUPAC name of 4-pentylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate?
The IUPAC name of 4-pentylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate (CID 168892113) is 4-pentylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate.
What is the SMILES notation for 4-pentylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate?
The canonical SMILES for 4-pentylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OCCCC(CCCCC)CCCCC)C(C)CO.
What is the InChIKey of 4-pentylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate?
The InChIKey is FHUFYISRQBVQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H99NO5/c1-6-10-14-16-20-28-38-48(39-29-21-17-15-11-7-2)56-50(54)41-31-23-19-25-33-43-51(46(5)45-52)42-32-24-18-22-30-40-49(53)55-44-34-37-47(35-26-12-8-3)36-27-13-9-4/h46-48,52H,6-45H2,1-5H3.
What are the key properties of 4-pentylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate?
4-pentylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate has a molecular weight of 794.34 g/mol, XLogP of 14.86, 45 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate is sourced from PubChem (CID 168892113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).