octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate

C32H63NO5 — CID 163217974

IUPACoctyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
SMILESCCCCCCCCOC(=O)CCCCN(CCCCCCO)CCCCC(=O)OCCCCCCCC
InChIInChI=1S/C32H63NO5/c1-3-5-7-9-13-21-29-37-31(35)23-15-18-26-33(25-17-11-12-20-28-34)27-19-16-24-32(36)38-30-22-14-10-8-6-4-2/h34H,3-30H2,1-2H3
InChIKeyMOXTVXWGMNRYHJ-UHFFFAOYSA-N
MW541.86 g/mol
LogP7.99
Rot. Bonds30

About octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate

octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate (PubChem CID 163217974) has the molecular formula C32H63NO5 and a molecular weight of 541.86 g/mol. Its IUPAC name is octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate.

Molecular Properties

Compound Nameoctyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
PubChem CID163217974
Molecular FormulaC32H63NO5
Molecular Weight541.86 g/mol
Exact Mass541.47
IUPAC Nameoctyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
SMILESCCCCCCCCOC(=O)CCCCN(CCCCCCO)CCCCC(=O)OCCCCCCCC
InChIInChI=1S/C32H63NO5/c1-3-5-7-9-13-21-29-37-31(35)23-15-18-26-33(25-17-11-12-20-28-34)27-19-16-24-32(36)38-30-22-14-10-8-6-4-2/h34H,3-30H2,1-2H3
InChIKeyMOXTVXWGMNRYHJ-UHFFFAOYSA-N
XLogP7.99
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.86
LogP ≤ 57.99
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

hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
CID 166923357
4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate
CID 172526789
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302
octyl 9-[4-hydroxybutyl(8-oxooctyl)amino]nonanoate
CID 169229346
12-hydroxydodecyl dodecanoate
CID 23320424
31-hydroxyhentriacontyl dodecanoate
CID 166097629
6-hydroxyhexyl octanoate
CID 23036666
9-hydroxynonyl nonanoate
CID 171474972
16-hydroxyhexadecyl dodecanoate
CID 166098146
34-hydroxytetratriacontyl dodecanoate
CID 166097619

Frequently Asked Questions

What is the IUPAC name of octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate?
The IUPAC name of octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate (CID 163217974) is octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate.
What is the SMILES notation for octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate?
The canonical SMILES for octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate is CCCCCCCCOC(=O)CCCCN(CCCCCCO)CCCCC(=O)OCCCCCCCC.
What is the InChIKey of octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate?
The InChIKey is MOXTVXWGMNRYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H63NO5/c1-3-5-7-9-13-21-29-37-31(35)23-15-18-26-33(25-17-11-12-20-28-34)27-19-16-24-32(36)38-30-22-14-10-8-6-4-2/h34H,3-30H2,1-2H3.
What are the key properties of octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate?
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate has a molecular weight of 541.86 g/mol, XLogP of 7.99, 30 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate is sourced from PubChem (CID 163217974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).