hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate

C28H55NO5 — CID 163217999

IUPAChexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
SMILESCCCCCCOC(=O)CCCCN(CCCCCCO)CCCCC(=O)OCCCCCC
InChIInChI=1S/C28H55NO5/c1-3-5-7-17-25-33-27(31)19-11-14-22-29(21-13-9-10-16-24-30)23-15-12-20-28(32)34-26-18-8-6-4-2/h30H,3-26H2,1-2H3
InChIKeyCZKZVSWALVKQJO-UHFFFAOYSA-N
MW485.75 g/mol
LogP6.43
Rot. Bonds26

About hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate

hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate (PubChem CID 163217999) has the molecular formula C28H55NO5 and a molecular weight of 485.75 g/mol. Its IUPAC name is hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate.

Molecular Properties

Compound Namehexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
PubChem CID163217999
Molecular FormulaC28H55NO5
Molecular Weight485.75 g/mol
Exact Mass485.41
IUPAC Namehexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
SMILESCCCCCCOC(=O)CCCCN(CCCCCCO)CCCCC(=O)OCCCCCC
InChIInChI=1S/C28H55NO5/c1-3-5-7-17-25-33-27(31)19-11-14-22-29(21-13-9-10-16-24-30)23-15-12-20-28(32)34-26-18-8-6-4-2/h30H,3-26H2,1-2H3
InChIKeyCZKZVSWALVKQJO-UHFFFAOYSA-N
XLogP6.43
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.75
LogP ≤ 56.43
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

octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
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 hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate?
The IUPAC name of hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate (CID 163217999) is hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate.
What is the SMILES notation for hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate?
The canonical SMILES for hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate is CCCCCCOC(=O)CCCCN(CCCCCCO)CCCCC(=O)OCCCCCC.
What is the InChIKey of hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate?
The InChIKey is CZKZVSWALVKQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55NO5/c1-3-5-7-17-25-33-27(31)19-11-14-22-29(21-13-9-10-16-24-30)23-15-12-20-28(32)34-26-18-8-6-4-2/h30H,3-26H2,1-2H3.
What are the key properties of hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate?
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate has a molecular weight of 485.75 g/mol, XLogP of 6.43, 26 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate is sourced from PubChem (CID 163217999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).