18-[[6-(2-ethoxyethylamino)-6-oxohexyl]amino]-18-oxooctadecanoic acid

C28H54N2O5 — CID 176877409

IUPAC18-[[6-(2-ethoxyethylamino)-6-oxohexyl]amino]-18-oxooctadecanoic acid
SMILESCCOCCNC(=O)CCCCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C28H54N2O5/c1-2-35-25-24-30-27(32)21-17-15-19-23-29-26(31)20-16-13-11-9-7-5-3-4-6-8-10-12-14-18-22-28(33)34/h2-25H2,1H3,(H,29,31)(H,30,32)(H,33,34)
InChIKeyPITPMPMCNOPYFG-UHFFFAOYSA-N
MW498.75 g/mol
LogP6.14
Rot. Bonds27

About 18-[[6-(2-ethoxyethylamino)-6-oxohexyl]amino]-18-oxooctadecanoic acid

18-[[6-(2-ethoxyethylamino)-6-oxohexyl]amino]-18-oxooctadecanoic acid (PubChem CID 176877409) has the molecular formula C28H54N2O5 and a molecular weight of 498.75 g/mol. Its IUPAC name is 18-[[6-(2-ethoxyethylamino)-6-oxohexyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[[6-(2-ethoxyethylamino)-6-oxohexyl]amino]-18-oxooctadecanoic acid
PubChem CID176877409
Molecular FormulaC28H54N2O5
Molecular Weight498.75 g/mol
Exact Mass498.40
IUPAC Name18-[[6-(2-ethoxyethylamino)-6-oxohexyl]amino]-18-oxooctadecanoic acid
SMILESCCOCCNC(=O)CCCCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C28H54N2O5/c1-2-35-25-24-30-27(32)21-17-15-19-23-29-26(31)20-16-13-11-9-7-5-3-4-6-8-10-12-14-18-22-28(33)34/h2-25H2,1H3,(H,29,31)(H,30,32)(H,33,34)
InChIKeyPITPMPMCNOPYFG-UHFFFAOYSA-N
XLogP6.14
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.75
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 18-[[6-(2-ethoxyethylamino)-6-oxohexyl]amino]-18-oxooctadecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

16-oxo-16-(2-propoxyethylamino)hexadecanoic acid
CID 122592174
6-[(2-ethoxyacetyl)amino]hexanoic acid
CID 28777004
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
6-(hexylamino)-6-oxohexanoic acid
CID 22448385
11-(dodecanoylamino)undecanoic acid
CID 4163254
7-(3-propoxypropanoylamino)heptanoic acid
CID 62688600
12-(4-carboxybutanoylamino)dodecanoic acid
CID 141106762
azane;6-[6-(5-carboxypentanoylamino)hexylamino]-6-oxohexanoic acid
CID 170853910
22-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 175629843
20-[2-[2-(methylamino)-2-oxoethoxy]ethylamino]-20-oxoicosanoic acid
CID 154937129
16-(butanoylamino)hexadecanoic acid
CID 118711043

Frequently Asked Questions

What is the IUPAC name of 18-[[6-(2-ethoxyethylamino)-6-oxohexyl]amino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[[6-(2-ethoxyethylamino)-6-oxohexyl]amino]-18-oxooctadecanoic acid (CID 176877409) is 18-[[6-(2-ethoxyethylamino)-6-oxohexyl]amino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[[6-(2-ethoxyethylamino)-6-oxohexyl]amino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[[6-(2-ethoxyethylamino)-6-oxohexyl]amino]-18-oxooctadecanoic acid is CCOCCNC(=O)CCCCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 18-[[6-(2-ethoxyethylamino)-6-oxohexyl]amino]-18-oxooctadecanoic acid?
The InChIKey is PITPMPMCNOPYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54N2O5/c1-2-35-25-24-30-27(32)21-17-15-19-23-29-26(31)20-16-13-11-9-7-5-3-4-6-8-10-12-14-18-22-28(33)34/h2-25H2,1H3,(H,29,31)(H,30,32)(H,33,34).
What are the key properties of 18-[[6-(2-ethoxyethylamino)-6-oxohexyl]amino]-18-oxooctadecanoic acid?
18-[[6-(2-ethoxyethylamino)-6-oxohexyl]amino]-18-oxooctadecanoic acid has a molecular weight of 498.75 g/mol, XLogP of 6.14, 27 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[6-(2-ethoxyethylamino)-6-oxohexyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 176877409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).