16-oxo-16-[2-[2-[2-(4-oxobutanoylamino)ethoxy]ethoxy]ethylamino]hexadecanoic acid

C26H48N2O7 — CID 173042619

IUPAC16-oxo-16-[2-[2-[2-(4-oxobutanoylamino)ethoxy]ethoxy]ethylamino]hexadecanoic acid
SMILESO=CCCC(=O)NCCOCCOCCNC(=O)CCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C26H48N2O7/c29-19-13-15-25(31)28-18-21-35-23-22-34-20-17-27-24(30)14-11-9-7-5-3-1-2-4-6-8-10-12-16-26(32)33/h19H,1-18,20-23H2,(H,27,30)(H,28,31)(H,32,33)
InChIKeyWABOUPNPHBSYMI-UHFFFAOYSA-N
MW500.68 g/mol
LogP3.78
Rot. Bonds27

About 16-oxo-16-[2-[2-[2-(4-oxobutanoylamino)ethoxy]ethoxy]ethylamino]hexadecanoic acid

16-oxo-16-[2-[2-[2-(4-oxobutanoylamino)ethoxy]ethoxy]ethylamino]hexadecanoic acid (PubChem CID 173042619) has the molecular formula C26H48N2O7 and a molecular weight of 500.68 g/mol. Its IUPAC name is 16-oxo-16-[2-[2-[2-(4-oxobutanoylamino)ethoxy]ethoxy]ethylamino]hexadecanoic acid.

Molecular Properties

Compound Name16-oxo-16-[2-[2-[2-(4-oxobutanoylamino)ethoxy]ethoxy]ethylamino]hexadecanoic acid
PubChem CID173042619
Molecular FormulaC26H48N2O7
Molecular Weight500.68 g/mol
Exact Mass500.35
IUPAC Name16-oxo-16-[2-[2-[2-(4-oxobutanoylamino)ethoxy]ethoxy]ethylamino]hexadecanoic acid
SMILESO=CCCC(=O)NCCOCCOCCNC(=O)CCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C26H48N2O7/c29-19-13-15-25(31)28-18-21-35-23-22-34-20-17-27-24(30)14-11-9-7-5-3-1-2-4-6-8-10-12-16-26(32)33/h19H,1-18,20-23H2,(H,27,30)(H,28,31)(H,32,33)
InChIKeyWABOUPNPHBSYMI-UHFFFAOYSA-N
XLogP3.78
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.68
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
3-[2-[2-(6-formamidohexanoylamino)ethoxy]ethoxy]propanoic acid
CID 135199713
5-oxo-5-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]pentanoic acid
CID 144843622
20-oxo-20-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]icosanoic acid
CID 123822087
10-[2-[2-[2-[2-[3-[(1-carboxy-4-oxobutyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-10-oxodecanoic acid
CID 173088975
16-oxo-16-(2-propoxyethylamino)hexadecanoic acid
CID 122592174
N-[2-[2-(3-oxopropoxy)ethoxy]ethyl]hexadecanamide
CID 145049534
6-(2-but-3-enoxyethylamino)-6-oxohexanoic acid
CID 106394786
20-oxo-N-[4-oxo-4-[2-(5-oxopentoxy)ethylamino]butyl]icosanamide
CID 168992305
N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-5-oxopentanamide
CID 162740366
5-[3-[2-[2-[3-(4-carboxybutanoylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
CID 89212622

Frequently Asked Questions

What is the IUPAC name of 16-oxo-16-[2-[2-[2-(4-oxobutanoylamino)ethoxy]ethoxy]ethylamino]hexadecanoic acid?
The IUPAC name of 16-oxo-16-[2-[2-[2-(4-oxobutanoylamino)ethoxy]ethoxy]ethylamino]hexadecanoic acid (CID 173042619) is 16-oxo-16-[2-[2-[2-(4-oxobutanoylamino)ethoxy]ethoxy]ethylamino]hexadecanoic acid.
What is the SMILES notation for 16-oxo-16-[2-[2-[2-(4-oxobutanoylamino)ethoxy]ethoxy]ethylamino]hexadecanoic acid?
The canonical SMILES for 16-oxo-16-[2-[2-[2-(4-oxobutanoylamino)ethoxy]ethoxy]ethylamino]hexadecanoic acid is O=CCCC(=O)NCCOCCOCCNC(=O)CCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 16-oxo-16-[2-[2-[2-(4-oxobutanoylamino)ethoxy]ethoxy]ethylamino]hexadecanoic acid?
The InChIKey is WABOUPNPHBSYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N2O7/c29-19-13-15-25(31)28-18-21-35-23-22-34-20-17-27-24(30)14-11-9-7-5-3-1-2-4-6-8-10-12-16-26(32)33/h19H,1-18,20-23H2,(H,27,30)(H,28,31)(H,32,33).
What are the key properties of 16-oxo-16-[2-[2-[2-(4-oxobutanoylamino)ethoxy]ethoxy]ethylamino]hexadecanoic acid?
16-oxo-16-[2-[2-[2-(4-oxobutanoylamino)ethoxy]ethoxy]ethylamino]hexadecanoic acid has a molecular weight of 500.68 g/mol, XLogP of 3.78, 27 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-oxo-16-[2-[2-[2-(4-oxobutanoylamino)ethoxy]ethoxy]ethylamino]hexadecanoic acid is sourced from PubChem (CID 173042619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).