9-[2-hydroxyethyl-(8-hydroxy-8-nonoxyoctyl)amino]nonan-2-one

C28H57NO4 — CID 171538856

IUPAC9-[2-hydroxyethyl-(8-hydroxy-8-nonoxyoctyl)amino]nonan-2-one
SMILESCCCCCCCCCOC(O)CCCCCCCN(CCO)CCCCCCCC(C)=O
InChIInChI=1S/C28H57NO4/c1-3-4-5-6-7-14-19-26-33-28(32)21-16-11-9-13-18-23-29(24-25-30)22-17-12-8-10-15-20-27(2)31/h28,30,32H,3-26H2,1-2H3
InChIKeyKMQCJSAXJZNMLE-UHFFFAOYSA-N
MW471.77 g/mol
LogP6.64
Rot. Bonds27

About 9-[2-hydroxyethyl-(8-hydroxy-8-nonoxyoctyl)amino]nonan-2-one

9-[2-hydroxyethyl-(8-hydroxy-8-nonoxyoctyl)amino]nonan-2-one (PubChem CID 171538856) has the molecular formula C28H57NO4 and a molecular weight of 471.77 g/mol. Its IUPAC name is 9-[2-hydroxyethyl-(8-hydroxy-8-nonoxyoctyl)amino]nonan-2-one.

Molecular Properties

Compound Name9-[2-hydroxyethyl-(8-hydroxy-8-nonoxyoctyl)amino]nonan-2-one
PubChem CID171538856
Molecular FormulaC28H57NO4
Molecular Weight471.77 g/mol
Exact Mass471.43
IUPAC Name9-[2-hydroxyethyl-(8-hydroxy-8-nonoxyoctyl)amino]nonan-2-one
SMILESCCCCCCCCCOC(O)CCCCCCCN(CCO)CCCCCCCC(C)=O
InChIInChI=1S/C28H57NO4/c1-3-4-5-6-7-14-19-26-33-28(32)21-16-11-9-13-18-23-29(24-25-30)22-17-12-8-10-15-20-27(2)31/h28,30,32H,3-26H2,1-2H3
InChIKeyKMQCJSAXJZNMLE-UHFFFAOYSA-N
XLogP6.64
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.77
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

nonyl 8-[5-[di(nonyl)amino]pentyl-(8-hydroxy-8-nonoxyoctyl)amino]octanoate
CID 156561381
undecyl 6-[5-(4-hexyl-1-hydroxydecoxy)pentyl-(3-hydroxypropyl)amino]hexanoate
CID 178081068
10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate
CID 146464156
2-butyl-1-[6-[6-(2-butyl-1-hydroxyoctoxy)hexyl-(2-hydroxyethyl)amino]hexoxy]octan-1-ol
CID 169121763
nonyl 4-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(2-hydroxyethyl)amino]butanoate
CID 138492393
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
6-[bis(2-hydroxyethyl)amino]hexan-2-one
CID 62050853
undecan-3-yl 8-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]octanoate
CID 146464163
3,3-bis(3-butylheptoxy)propyl 6-[2-hydroxyethyl-[5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienoxy]pentyl]amino]hexanoate
CID 178070097
1-icosoxybutane-1,4-diol
CID 175387447
1-[2-hydroxyethyl(6-nonoxyhexyl)amino]hexadecan-8-one
CID 170754920
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111

Frequently Asked Questions

What is the IUPAC name of 9-[2-hydroxyethyl-(8-hydroxy-8-nonoxyoctyl)amino]nonan-2-one?
The IUPAC name of 9-[2-hydroxyethyl-(8-hydroxy-8-nonoxyoctyl)amino]nonan-2-one (CID 171538856) is 9-[2-hydroxyethyl-(8-hydroxy-8-nonoxyoctyl)amino]nonan-2-one.
What is the SMILES notation for 9-[2-hydroxyethyl-(8-hydroxy-8-nonoxyoctyl)amino]nonan-2-one?
The canonical SMILES for 9-[2-hydroxyethyl-(8-hydroxy-8-nonoxyoctyl)amino]nonan-2-one is CCCCCCCCCOC(O)CCCCCCCN(CCO)CCCCCCCC(C)=O.
What is the InChIKey of 9-[2-hydroxyethyl-(8-hydroxy-8-nonoxyoctyl)amino]nonan-2-one?
The InChIKey is KMQCJSAXJZNMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57NO4/c1-3-4-5-6-7-14-19-26-33-28(32)21-16-11-9-13-18-23-29(24-25-30)22-17-12-8-10-15-20-27(2)31/h28,30,32H,3-26H2,1-2H3.
What are the key properties of 9-[2-hydroxyethyl-(8-hydroxy-8-nonoxyoctyl)amino]nonan-2-one?
9-[2-hydroxyethyl-(8-hydroxy-8-nonoxyoctyl)amino]nonan-2-one has a molecular weight of 471.77 g/mol, XLogP of 6.64, 27 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-hydroxyethyl-(8-hydroxy-8-nonoxyoctyl)amino]nonan-2-one is sourced from PubChem (CID 171538856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).