20-[(4-ethynylcyclohexyl)methylamino]-20-oxoicosanoic acid

C29H51NO3 — CID 163439528

IUPAC20-[(4-ethynylcyclohexyl)methylamino]-20-oxoicosanoic acid
SMILESC#CC1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1
InChIInChI=1S/C29H51NO3/c1-2-26-21-23-27(24-22-26)25-30-28(31)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-29(32)33/h1,26-27H,3-25H2,(H,30,31)(H,32,33)
InChIKeyAXIIAGSWCGBLNN-UHFFFAOYSA-N
MW461.73 g/mol
LogP7.65
Rot. Bonds21

About 20-[(4-ethynylcyclohexyl)methylamino]-20-oxoicosanoic acid

20-[(4-ethynylcyclohexyl)methylamino]-20-oxoicosanoic acid (PubChem CID 163439528) has the molecular formula C29H51NO3 and a molecular weight of 461.73 g/mol. Its IUPAC name is 20-[(4-ethynylcyclohexyl)methylamino]-20-oxoicosanoic acid.

Molecular Properties

Compound Name20-[(4-ethynylcyclohexyl)methylamino]-20-oxoicosanoic acid
PubChem CID163439528
Molecular FormulaC29H51NO3
Molecular Weight461.73 g/mol
Exact Mass461.39
IUPAC Name20-[(4-ethynylcyclohexyl)methylamino]-20-oxoicosanoic acid
SMILESC#CC1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1
InChIInChI=1S/C29H51NO3/c1-2-26-21-23-27(24-22-26)25-30-28(31)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-29(32)33/h1,26-27H,3-25H2,(H,30,31)(H,32,33)
InChIKeyAXIIAGSWCGBLNN-UHFFFAOYSA-N
XLogP7.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.73
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

20-[[4-(carboxymethylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 148996235
5-(cyclobutylmethylamino)-5-oxopentanoic acid
CID 43529068
6-amino-N-(cyclopropylmethyl)hexanamide
CID 24707919
7-amino-N-(cyclopropylmethyl)heptanamide
CID 24705524
5-[(4-methylcyclohexyl)methylamino]-5-oxopentanoic acid
CID 63243932
10-(cyclopropylamino)-10-oxodecanoic acid;8-(cyclopropylamino)-8-oxooctanoic acid;8-(cyclopropylmethylamino)-8-oxooctanoic acid;methyl 10-(cyclopropylamino)-10-oxodecanoate;methyl 8-(cyclopropylamino)-8-oxooctanoate;methyl 8-(cyclopropylmethylamino)-8-oxooctanoate
CID 158067661
N-[(4-chlorocyclohexyl)methyl]octanamide
CID 106133761
6-amino-N-[(4-hydroxycyclohexyl)methyl]hexanamide
CID 106135658
6-oxo-6-(oxolan-3-ylmethylamino)hexanoic acid
CID 60919659
18-[[4-[(3R)-3-carboxy-6-oxoheptanoyl]cyclohexyl]methylamino]-18-oxooctadecanoic acid
CID 58249287
6-amino-N-(cyclohexylmethyl)hexanamide
CID 43371592
4-[(pentanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 21470545

Frequently Asked Questions

What is the IUPAC name of 20-[(4-ethynylcyclohexyl)methylamino]-20-oxoicosanoic acid?
The IUPAC name of 20-[(4-ethynylcyclohexyl)methylamino]-20-oxoicosanoic acid (CID 163439528) is 20-[(4-ethynylcyclohexyl)methylamino]-20-oxoicosanoic acid.
What is the SMILES notation for 20-[(4-ethynylcyclohexyl)methylamino]-20-oxoicosanoic acid?
The canonical SMILES for 20-[(4-ethynylcyclohexyl)methylamino]-20-oxoicosanoic acid is C#CC1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1.
What is the InChIKey of 20-[(4-ethynylcyclohexyl)methylamino]-20-oxoicosanoic acid?
The InChIKey is AXIIAGSWCGBLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51NO3/c1-2-26-21-23-27(24-22-26)25-30-28(31)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-29(32)33/h1,26-27H,3-25H2,(H,30,31)(H,32,33).
What are the key properties of 20-[(4-ethynylcyclohexyl)methylamino]-20-oxoicosanoic acid?
20-[(4-ethynylcyclohexyl)methylamino]-20-oxoicosanoic acid has a molecular weight of 461.73 g/mol, XLogP of 7.65, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[(4-ethynylcyclohexyl)methylamino]-20-oxoicosanoic acid is sourced from PubChem (CID 163439528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).