8-[8-[5,5-di(nonoxy)pent-1-en-2-yloxy]octyl-(4-hydroxybutyl)amino]octyl 4,4-di(nonoxy)butanoate

C65H129NO8 — CID 178033106

IUPAC8-[8-[5,5-di(nonoxy)pent-1-en-2-yloxy]octyl-(4-hydroxybutyl)amino]octyl 4,4-di(nonoxy)butanoate
SMILESC=C(CCC(OCCCCCCCCC)OCCCCCCCCC)OCCCCCCCCN(CCCCO)CCCCCCCCOC(=O)CCC(OCCCCCCCCC)OCCCCCCCCC
InChIInChI=1S/C65H129NO8/c1-6-10-14-18-24-34-44-58-71-64(72-59-45-35-25-19-15-11-7-2)50-48-62(5)69-56-42-32-28-22-30-38-52-66(54-40-41-55-67)53-39-31-23-29-33-43-57-70-63(68)49-51-65(73-60-46-36-26-20-16-12-8-3)74-61-47-37-27-21-17-13-9-4/h64-65,67H,5-61H2,1-4H3
InChIKeySOPWPJPNVKIMIN-UHFFFAOYSA-N
MW1052.75 g/mol
LogP19.10
Rot. Bonds65

About 8-[8-[5,5-di(nonoxy)pent-1-en-2-yloxy]octyl-(4-hydroxybutyl)amino]octyl 4,4-di(nonoxy)butanoate

8-[8-[5,5-di(nonoxy)pent-1-en-2-yloxy]octyl-(4-hydroxybutyl)amino]octyl 4,4-di(nonoxy)butanoate (PubChem CID 178033106) has the molecular formula C65H129NO8 and a molecular weight of 1052.75 g/mol. Its IUPAC name is 8-[8-[5,5-di(nonoxy)pent-1-en-2-yloxy]octyl-(4-hydroxybutyl)amino]octyl 4,4-di(nonoxy)butanoate.

Molecular Properties

Compound Name8-[8-[5,5-di(nonoxy)pent-1-en-2-yloxy]octyl-(4-hydroxybutyl)amino]octyl 4,4-di(nonoxy)butanoate
PubChem CID178033106
Molecular FormulaC65H129NO8
Molecular Weight1052.75 g/mol
Exact Mass1051.97
IUPAC Name8-[8-[5,5-di(nonoxy)pent-1-en-2-yloxy]octyl-(4-hydroxybutyl)amino]octyl 4,4-di(nonoxy)butanoate
SMILESC=C(CCC(OCCCCCCCCC)OCCCCCCCCC)OCCCCCCCCN(CCCCO)CCCCCCCCOC(=O)CCC(OCCCCCCCCC)OCCCCCCCCC
InChIInChI=1S/C65H129NO8/c1-6-10-14-18-24-34-44-58-71-64(72-59-45-35-25-19-15-11-7-2)50-48-62(5)69-56-42-32-28-22-30-38-52-66(54-40-41-55-67)53-39-31-23-29-33-43-57-70-63(68)49-51-65(73-60-46-36-26-20-16-12-8-3)74-61-47-37-27-21-17-13-9-4/h64-65,67H,5-61H2,1-4H3
InChIKeySOPWPJPNVKIMIN-UHFFFAOYSA-N
XLogP19.10
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds65
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.75
LogP ≤ 519.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 8-[8-[5,5-di(nonoxy)pent-1-en-2-yloxy]octyl-(4-hydroxybutyl)amino]octyl 4,4-di(nonoxy)butanoate with MolForge

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Related Compounds

7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate
CID 167523726
nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate
CID 164552688
8-[8-[4-[12-[4-[5-[5-(4,4-dioctoxybutanoyloxy)pentyl-(4-hydroxybutyl)amino]pentoxy]-1-octoxy-4-oxobutoxy]-6-methyl-5-propyldodecoxy]-4-octoxybutanoyl]oxyoctyl-(4-hydroxybutyl)amino]octyl 4,4-dioctoxybutanoate
CID 174157288
10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate
CID 146464156
9-[9-(4-cyclopropyl-4-nonoxybutanoyl)oxynonyl-(4-hydroxybutyl)amino]nonyl 4-cyclopropyl-4-nonoxybutanoate;bis(decane)
CID 178033113
2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
CID 171659001
nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(3-hydroxypropyl)amino]decanoate
CID 164552687
nonyl 8-[2-[bis[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl]amino]ethyl-(3-hydroxypropyl)amino]octanoate
CID 168955504
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
6-[8,8-bis[(Z)-oct-5-enoxy]octyl-(2-hydroxyethyl)amino]hexyl 4,4-dioctoxybutanoate
CID 164552565
nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]decanoate
CID 164552573

Frequently Asked Questions

What is the IUPAC name of 8-[8-[5,5-di(nonoxy)pent-1-en-2-yloxy]octyl-(4-hydroxybutyl)amino]octyl 4,4-di(nonoxy)butanoate?
The IUPAC name of 8-[8-[5,5-di(nonoxy)pent-1-en-2-yloxy]octyl-(4-hydroxybutyl)amino]octyl 4,4-di(nonoxy)butanoate (CID 178033106) is 8-[8-[5,5-di(nonoxy)pent-1-en-2-yloxy]octyl-(4-hydroxybutyl)amino]octyl 4,4-di(nonoxy)butanoate.
What is the SMILES notation for 8-[8-[5,5-di(nonoxy)pent-1-en-2-yloxy]octyl-(4-hydroxybutyl)amino]octyl 4,4-di(nonoxy)butanoate?
The canonical SMILES for 8-[8-[5,5-di(nonoxy)pent-1-en-2-yloxy]octyl-(4-hydroxybutyl)amino]octyl 4,4-di(nonoxy)butanoate is C=C(CCC(OCCCCCCCCC)OCCCCCCCCC)OCCCCCCCCN(CCCCO)CCCCCCCCOC(=O)CCC(OCCCCCCCCC)OCCCCCCCCC.
What is the InChIKey of 8-[8-[5,5-di(nonoxy)pent-1-en-2-yloxy]octyl-(4-hydroxybutyl)amino]octyl 4,4-di(nonoxy)butanoate?
The InChIKey is SOPWPJPNVKIMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H129NO8/c1-6-10-14-18-24-34-44-58-71-64(72-59-45-35-25-19-15-11-7-2)50-48-62(5)69-56-42-32-28-22-30-38-52-66(54-40-41-55-67)53-39-31-23-29-33-43-57-70-63(68)49-51-65(73-60-46-36-26-20-16-12-8-3)74-61-47-37-27-21-17-13-9-4/h64-65,67H,5-61H2,1-4H3.
What are the key properties of 8-[8-[5,5-di(nonoxy)pent-1-en-2-yloxy]octyl-(4-hydroxybutyl)amino]octyl 4,4-di(nonoxy)butanoate?
8-[8-[5,5-di(nonoxy)pent-1-en-2-yloxy]octyl-(4-hydroxybutyl)amino]octyl 4,4-di(nonoxy)butanoate has a molecular weight of 1052.75 g/mol, XLogP of 19.10, 65 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[8-[5,5-di(nonoxy)pent-1-en-2-yloxy]octyl-(4-hydroxybutyl)amino]octyl 4,4-di(nonoxy)butanoate is sourced from PubChem (CID 178033106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).