4-[[4-carboxybutyl-[2-cyclodecyl-2-(cyclodecylmethoxy)ethyl]amino]methyl]benzoic acid

C36H59NO5 — CID 134202832

IUPAC4-[[4-carboxybutyl-[2-cyclodecyl-2-(cyclodecylmethoxy)ethyl]amino]methyl]benzoic acid
SMILESO=C(O)CCCCN(Cc1ccc(C(=O)O)cc1)CC(OCC1CCCCCCCCC1)C1CCCCCCCCC1
InChIInChI=1S/C36H59NO5/c38-35(39)21-15-16-26-37(27-30-22-24-33(25-23-30)36(40)41)28-34(32-19-13-9-5-2-6-10-14-20-32)42-29-31-17-11-7-3-1-4-8-12-18-31/h22-25,31-32,34H,1-21,26-29H2,(H,38,39)(H,40,41)
InChIKeyFGKLFHJHRYFQNH-UHFFFAOYSA-N
MW585.87 g/mol
LogP9.11
Rot. Bonds14

About 4-[[4-carboxybutyl-[2-cyclodecyl-2-(cyclodecylmethoxy)ethyl]amino]methyl]benzoic acid

4-[[4-carboxybutyl-[2-cyclodecyl-2-(cyclodecylmethoxy)ethyl]amino]methyl]benzoic acid (PubChem CID 134202832) has the molecular formula C36H59NO5 and a molecular weight of 585.87 g/mol. Its IUPAC name is 4-[[4-carboxybutyl-[2-cyclodecyl-2-(cyclodecylmethoxy)ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-carboxybutyl-[2-cyclodecyl-2-(cyclodecylmethoxy)ethyl]amino]methyl]benzoic acid
PubChem CID134202832
Molecular FormulaC36H59NO5
Molecular Weight585.87 g/mol
Exact Mass585.44
IUPAC Name4-[[4-carboxybutyl-[2-cyclodecyl-2-(cyclodecylmethoxy)ethyl]amino]methyl]benzoic acid
SMILESO=C(O)CCCCN(Cc1ccc(C(=O)O)cc1)CC(OCC1CCCCCCCCC1)C1CCCCCCCCC1
InChIInChI=1S/C36H59NO5/c38-35(39)21-15-16-26-37(27-30-22-24-33(25-23-30)36(40)41)28-34(32-19-13-9-5-2-6-10-14-20-32)42-29-31-17-11-7-3-1-4-8-12-18-31/h22-25,31-32,34H,1-21,26-29H2,(H,38,39)(H,40,41)
InChIKeyFGKLFHJHRYFQNH-UHFFFAOYSA-N
XLogP9.11
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.87
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-carboxybutyl-[2-(cyclodecylmethoxy)-2-cyclooctylethyl]amino]methyl]benzoic acid
CID 155395599
4-[4-[[butyl(cyclohexylmethyl)amino]methyl]phenyl]benzoic acid
CID 68521425
4-[[4-carboxybutyl-[(2R)-2-phenyl-2-[[3-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid
CID 122533513
4-[[3-carboxypropyl(propyl)amino]methyl]benzoic acid
CID 59265022
4-[[(2-ethoxy-2-phenylethyl)-(5-oxohexyl)amino]methyl]benzoic acid
CID 144830109
4-[[bis(carboxymethyl)amino]methyl]benzoic acid
CID 129396565
4-[[4-carboxybutyl-[(2R)-2-(3-isocyanophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid
CID 140738392
4-[(cyclooctylmethylamino)methyl]benzoic acid
CID 122030513
4-[[4-(cyclohexylmethoxy)benzoyl]-methylamino]butanoic acid
CID 119172965
4-[[4-carboxybutyl-[2-[2-(4-phenylbutoxy)phenyl]ethyl]amino]methyl]benzoic acid
CID 23546291
4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzoic acid
CID 81389676
4-[[4-carboxybutyl-[[2-[[4-[(E)-2-phenylethenyl]phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid
CID 23546310

Frequently Asked Questions

What is the IUPAC name of 4-[[4-carboxybutyl-[2-cyclodecyl-2-(cyclodecylmethoxy)ethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[4-carboxybutyl-[2-cyclodecyl-2-(cyclodecylmethoxy)ethyl]amino]methyl]benzoic acid (CID 134202832) is 4-[[4-carboxybutyl-[2-cyclodecyl-2-(cyclodecylmethoxy)ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-carboxybutyl-[2-cyclodecyl-2-(cyclodecylmethoxy)ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[4-carboxybutyl-[2-cyclodecyl-2-(cyclodecylmethoxy)ethyl]amino]methyl]benzoic acid is O=C(O)CCCCN(Cc1ccc(C(=O)O)cc1)CC(OCC1CCCCCCCCC1)C1CCCCCCCCC1.
What is the InChIKey of 4-[[4-carboxybutyl-[2-cyclodecyl-2-(cyclodecylmethoxy)ethyl]amino]methyl]benzoic acid?
The InChIKey is FGKLFHJHRYFQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59NO5/c38-35(39)21-15-16-26-37(27-30-22-24-33(25-23-30)36(40)41)28-34(32-19-13-9-5-2-6-10-14-20-32)42-29-31-17-11-7-3-1-4-8-12-18-31/h22-25,31-32,34H,1-21,26-29H2,(H,38,39)(H,40,41).
What are the key properties of 4-[[4-carboxybutyl-[2-cyclodecyl-2-(cyclodecylmethoxy)ethyl]amino]methyl]benzoic acid?
4-[[4-carboxybutyl-[2-cyclodecyl-2-(cyclodecylmethoxy)ethyl]amino]methyl]benzoic acid has a molecular weight of 585.87 g/mol, XLogP of 9.11, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-carboxybutyl-[2-cyclodecyl-2-(cyclodecylmethoxy)ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 134202832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).