16-oxo-16-(2-propoxyethylamino)hexadecanoic acid

C21H41NO4 — CID 122592174

IUPAC16-oxo-16-(2-propoxyethylamino)hexadecanoic acid
SMILESCCCOCCNC(=O)CCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C21H41NO4/c1-2-18-26-19-17-22-20(23)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21(24)25/h2-19H2,1H3,(H,22,23)(H,24,25)
InChIKeyDLBZUWHCOJDZIK-UHFFFAOYSA-N
MW371.56 g/mol
LogP5.08
Rot. Bonds20

About 16-oxo-16-(2-propoxyethylamino)hexadecanoic acid

16-oxo-16-(2-propoxyethylamino)hexadecanoic acid (PubChem CID 122592174) has the molecular formula C21H41NO4 and a molecular weight of 371.56 g/mol. Its IUPAC name is 16-oxo-16-(2-propoxyethylamino)hexadecanoic acid.

Molecular Properties

Compound Name16-oxo-16-(2-propoxyethylamino)hexadecanoic acid
PubChem CID122592174
Molecular FormulaC21H41NO4
Molecular Weight371.56 g/mol
Exact Mass371.30
IUPAC Name16-oxo-16-(2-propoxyethylamino)hexadecanoic acid
SMILESCCCOCCNC(=O)CCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C21H41NO4/c1-2-18-26-19-17-22-20(23)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21(24)25/h2-19H2,1H3,(H,22,23)(H,24,25)
InChIKeyDLBZUWHCOJDZIK-UHFFFAOYSA-N
XLogP5.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.56
LogP ≤ 55.08
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

7-(3-propoxypropanoylamino)heptanoic acid
CID 62688600
5-oxo-5-(3-propoxypropylamino)pentanoic acid
CID 82941574
18-[[6-(2-ethoxyethylamino)-6-oxohexyl]amino]-18-oxooctadecanoic acid
CID 176877409
16-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
CID 167312728
20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
CID 167312677
ethane;molecular hydrogen;N-[2-(2-propoxyethoxy)ethyl]pentanamide
CID 170639867
2-[2-(hexadecanoylamino)ethoxy]acetic acid
CID 3017701
2-(2-aminoethoxy)ethanol;decanoic acid;N-[2-(2-hydroxyethoxy)ethyl]decanamide
CID 166636671
16-oxo-16-[2-[2-[2-(4-oxobutanoylamino)ethoxy]ethoxy]ethylamino]hexadecanoic acid
CID 173042619
20-[2-[2-(methylamino)-2-oxoethoxy]ethylamino]-20-oxoicosanoic acid
CID 154937129
N-[2-(2-propoxyethoxy)ethyl]butanamide
CID 88853938
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(decanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylperoxy]acetic acid
CID 175751113

Frequently Asked Questions

What is the IUPAC name of 16-oxo-16-(2-propoxyethylamino)hexadecanoic acid?
The IUPAC name of 16-oxo-16-(2-propoxyethylamino)hexadecanoic acid (CID 122592174) is 16-oxo-16-(2-propoxyethylamino)hexadecanoic acid.
What is the SMILES notation for 16-oxo-16-(2-propoxyethylamino)hexadecanoic acid?
The canonical SMILES for 16-oxo-16-(2-propoxyethylamino)hexadecanoic acid is CCCOCCNC(=O)CCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 16-oxo-16-(2-propoxyethylamino)hexadecanoic acid?
The InChIKey is DLBZUWHCOJDZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO4/c1-2-18-26-19-17-22-20(23)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21(24)25/h2-19H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 16-oxo-16-(2-propoxyethylamino)hexadecanoic acid?
16-oxo-16-(2-propoxyethylamino)hexadecanoic acid has a molecular weight of 371.56 g/mol, XLogP of 5.08, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-oxo-16-(2-propoxyethylamino)hexadecanoic acid is sourced from PubChem (CID 122592174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).