3-pentyloctyl 9-[2-[9-oxo-9-(3-pentyloctoxy)nonoxy]-3-piperidin-1-ylpropoxy]nonanoate

C52H101NO6 — CID 167096250

IUPAC3-pentyloctyl 9-[2-[9-oxo-9-(3-pentyloctoxy)nonoxy]-3-piperidin-1-ylpropoxy]nonanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCCOCC(CN1CCCCC1)OCCCCCCCCC(=O)OCCC(CCCCC)CCCCC
InChIInChI=1S/C52H101NO6/c1-5-9-22-32-48(33-23-10-6-2)38-44-58-51(54)36-26-17-13-15-19-30-42-56-47-50(46-53-40-28-21-29-41-53)57-43-31-20-16-14-18-27-37-52(55)59-45-39-49(34-24-11-7-3)35-25-12-8-4/h48-50H,5-47H2,1-4H3
InChIKeyPAODTCLPYWSLDN-UHFFFAOYSA-N
MW836.38 g/mol
LogP14.76
Rot. Bonds45

About 3-pentyloctyl 9-[2-[9-oxo-9-(3-pentyloctoxy)nonoxy]-3-piperidin-1-ylpropoxy]nonanoate

3-pentyloctyl 9-[2-[9-oxo-9-(3-pentyloctoxy)nonoxy]-3-piperidin-1-ylpropoxy]nonanoate (PubChem CID 167096250) has the molecular formula C52H101NO6 and a molecular weight of 836.38 g/mol. Its IUPAC name is 3-pentyloctyl 9-[2-[9-oxo-9-(3-pentyloctoxy)nonoxy]-3-piperidin-1-ylpropoxy]nonanoate.

Molecular Properties

Compound Name3-pentyloctyl 9-[2-[9-oxo-9-(3-pentyloctoxy)nonoxy]-3-piperidin-1-ylpropoxy]nonanoate
PubChem CID167096250
Molecular FormulaC52H101NO6
Molecular Weight836.38 g/mol
Exact Mass835.76
IUPAC Name3-pentyloctyl 9-[2-[9-oxo-9-(3-pentyloctoxy)nonoxy]-3-piperidin-1-ylpropoxy]nonanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCCOCC(CN1CCCCC1)OCCCCCCCCC(=O)OCCC(CCCCC)CCCCC
InChIInChI=1S/C52H101NO6/c1-5-9-22-32-48(33-23-10-6-2)38-44-58-51(54)36-26-17-13-15-19-30-42-56-47-50(46-53-40-28-21-29-41-53)57-43-31-20-16-14-18-27-37-52(55)59-45-39-49(34-24-11-7-3)35-25-12-8-4/h48-50H,5-47H2,1-4H3
InChIKeyPAODTCLPYWSLDN-UHFFFAOYSA-N
XLogP14.76
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.38
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-pentyloctyl 9-[2-[9-oxo-9-(3-pentyloctoxy)nonoxy]-3-piperidin-1-ylpropoxy]nonanoate with MolForge

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Related Compounds

bis(4-butyldecyl) 10-(4-piperidin-1-ylbutoxy)nonadecanedioate
CID 118403633
1-O-[9-methyl-13-[2-[11-(4-morpholin-4-ylbutoxy)-19-oxo-19-(3-pentyloctoxy)nonadecanoyl]oxyethyl]-3-pentyloctadecyl] 19-O-(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutoxy)nonadecanedioate
CID 139372313
4-[2-(1-heptoxy-3-piperidin-1-ylpropan-2-yl)oxyethoxy]butanoic acid
CID 58391235
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
6-(2-methoxyethyl)undecane;3-pentyloctyl 17-oxo-9-(2-piperidin-1-ylethyl)heptadecanoate
CID 144641419
2,3-didecoxypropyl decanoate
CID 87344729
[2-hydroxy-3-[4,8,11-tris[2-hydroxy-3-(8-propylundecanoyloxy)propyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] 8-propyltridecanoate
CID 171755802
bis(3-pentyloctyl) 6-oxohexadecanedioate
CID 168798921
bis(3-pentyloctyl) 9-[(1-methylpiperidine-4-carbonyl)oxymethyl]heptadecanedioate
CID 138584015
2-[9-oxo-9-(3-pentyloctoxy)nonyl]dodecyl 1-methylpiperidine-4-carboxylate
CID 138583996

Frequently Asked Questions

What is the IUPAC name of 3-pentyloctyl 9-[2-[9-oxo-9-(3-pentyloctoxy)nonoxy]-3-piperidin-1-ylpropoxy]nonanoate?
The IUPAC name of 3-pentyloctyl 9-[2-[9-oxo-9-(3-pentyloctoxy)nonoxy]-3-piperidin-1-ylpropoxy]nonanoate (CID 167096250) is 3-pentyloctyl 9-[2-[9-oxo-9-(3-pentyloctoxy)nonoxy]-3-piperidin-1-ylpropoxy]nonanoate.
What is the SMILES notation for 3-pentyloctyl 9-[2-[9-oxo-9-(3-pentyloctoxy)nonoxy]-3-piperidin-1-ylpropoxy]nonanoate?
The canonical SMILES for 3-pentyloctyl 9-[2-[9-oxo-9-(3-pentyloctoxy)nonoxy]-3-piperidin-1-ylpropoxy]nonanoate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCCOCC(CN1CCCCC1)OCCCCCCCCC(=O)OCCC(CCCCC)CCCCC.
What is the InChIKey of 3-pentyloctyl 9-[2-[9-oxo-9-(3-pentyloctoxy)nonoxy]-3-piperidin-1-ylpropoxy]nonanoate?
The InChIKey is PAODTCLPYWSLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H101NO6/c1-5-9-22-32-48(33-23-10-6-2)38-44-58-51(54)36-26-17-13-15-19-30-42-56-47-50(46-53-40-28-21-29-41-53)57-43-31-20-16-14-18-27-37-52(55)59-45-39-49(34-24-11-7-3)35-25-12-8-4/h48-50H,5-47H2,1-4H3.
What are the key properties of 3-pentyloctyl 9-[2-[9-oxo-9-(3-pentyloctoxy)nonoxy]-3-piperidin-1-ylpropoxy]nonanoate?
3-pentyloctyl 9-[2-[9-oxo-9-(3-pentyloctoxy)nonoxy]-3-piperidin-1-ylpropoxy]nonanoate has a molecular weight of 836.38 g/mol, XLogP of 14.76, 45 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyloctyl 9-[2-[9-oxo-9-(3-pentyloctoxy)nonoxy]-3-piperidin-1-ylpropoxy]nonanoate is sourced from PubChem (CID 167096250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).