5-[hexadecyl(2-hydroxyethyl)amino]-5-oxopentanoic acid

C23H45NO4 — CID 4249271

IUPAC5-[hexadecyl(2-hydroxyethyl)amino]-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCN(CCO)C(=O)CCCC(=O)O
InChIInChI=1S/C23H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24(20-21-25)22(26)17-16-18-23(27)28/h25H,2-21H2,1H3,(H,27,28)
InChIKeyZVFWGGXXGVSYQE-UHFFFAOYSA-N
MW399.62 g/mol
LogP5.54
Rot. Bonds21

About 5-[hexadecyl(2-hydroxyethyl)amino]-5-oxopentanoic acid

5-[hexadecyl(2-hydroxyethyl)amino]-5-oxopentanoic acid (PubChem CID 4249271) has the molecular formula C23H45NO4 and a molecular weight of 399.62 g/mol. Its IUPAC name is 5-[hexadecyl(2-hydroxyethyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[hexadecyl(2-hydroxyethyl)amino]-5-oxopentanoic acid
PubChem CID4249271
Molecular FormulaC23H45NO4
Molecular Weight399.62 g/mol
Exact Mass399.33
IUPAC Name5-[hexadecyl(2-hydroxyethyl)amino]-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCN(CCO)C(=O)CCCC(=O)O
InChIInChI=1S/C23H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24(20-21-25)22(26)17-16-18-23(27)28/h25H,2-21H2,1H3,(H,27,28)
InChIKeyZVFWGGXXGVSYQE-UHFFFAOYSA-N
XLogP5.54
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[dodecyl(2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 3327621
3-[decanoyl(2-hydroxyethyl)amino]propanoic acid
CID 132595707
sodium;3-[dodecanoyl(2-hydroxyethyl)amino]propanoic acid;hydride
CID 174049778
5-[decyl-[2-(2-hydroxyethoxy)ethyl]amino]-5-oxopentanoic acid
CID 4648464
3-[hexyl(2-hydroxyethyl)amino]-3-oxopropanoic acid
CID 62230259
N,N-di(nonyl)octanamide
CID 533141
N,N,N',N'-tetraoctylhexanediamide
CID 18938545
N,N-di(undecyl)pentanamide
CID 532896
N,N-dioctyltetradecanamide
CID 169083302
3-amino-N-hexyl-N-(2-hydroxyethyl)propanamide
CID 60962564
N,N-bis(3-hydroxypropyl)icosanamide
CID 102118836
N-(3-aminopropyl)-N-(2-hydroxyethyl)octanamide
CID 135358896

Frequently Asked Questions

What is the IUPAC name of 5-[hexadecyl(2-hydroxyethyl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-[hexadecyl(2-hydroxyethyl)amino]-5-oxopentanoic acid (CID 4249271) is 5-[hexadecyl(2-hydroxyethyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[hexadecyl(2-hydroxyethyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[hexadecyl(2-hydroxyethyl)amino]-5-oxopentanoic acid is CCCCCCCCCCCCCCCCN(CCO)C(=O)CCCC(=O)O.
What is the InChIKey of 5-[hexadecyl(2-hydroxyethyl)amino]-5-oxopentanoic acid?
The InChIKey is ZVFWGGXXGVSYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24(20-21-25)22(26)17-16-18-23(27)28/h25H,2-21H2,1H3,(H,27,28).
What are the key properties of 5-[hexadecyl(2-hydroxyethyl)amino]-5-oxopentanoic acid?
5-[hexadecyl(2-hydroxyethyl)amino]-5-oxopentanoic acid has a molecular weight of 399.62 g/mol, XLogP of 5.54, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[hexadecyl(2-hydroxyethyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 4249271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).