1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylic acid

C15H25N3O4 — CID 56622360

IUPAC1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylic acid
SMILESCCCCCCC(C(C)OC(C)=O)n1cnc(C(=O)O)c1N
InChIInChI=1S/C15H25N3O4/c1-4-5-6-7-8-12(10(2)22-11(3)19)18-9-17-13(14(18)16)15(20)21/h9-10,12H,4-8,16H2,1-3H3,(H,20,21)
InChIKeyTZSYTMSCTPVUON-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.63
Rot. Bonds9

About 1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylic acid

1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylic acid (PubChem CID 56622360) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylic acid
PubChem CID56622360
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Name1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylic acid
SMILESCCCCCCC(C(C)OC(C)=O)n1cnc(C(=O)O)c1N
InChIInChI=1S/C15H25N3O4/c1-4-5-6-7-8-12(10(2)22-11(3)19)18-9-17-13(14(18)16)15(20)21/h9-10,12H,4-8,16H2,1-3H3,(H,20,21)
InChIKeyTZSYTMSCTPVUON-UHFFFAOYSA-N
XLogP2.63
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylate
CID 70512880
5-amino-1-(2-hydroxynonan-3-yl)imidazole-4-carboxamide;hydrochloride
CID 70515812
3-hydroxyoctan-2-yl acetate
CID 141290768
pentacosan-2-yl acetate
CID 173416941
1-acetyloxytetradecyl acetate
CID 88785738
3-octan-2-yloxypyrazine-2-carboxylic acid
CID 55107810
2-acetyloxyhexadecanoic acid
CID 15599534
(2S)-2-acetyloxydodecanoic acid
CID 90302969
ethyl 1-[(2S,3R)-2-hydroxynonan-3-yl]-1,2,4-triazole-3-carboxylate
CID 102328422
ethyl 1-[(2R,3R)-2-hydroxynonan-3-yl]-1,2,4-triazole-3-carboxylate
CID 102328424
[(2S,3R,7R)-3,7-dimethyldodecan-2-yl] acetate
CID 10422564
9-[(2S,3R)-2-[tert-butyl(dimethyl)silyl]oxyoctan-3-yl]purin-6-amine
CID 67145030

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylic acid?
The IUPAC name of 1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylic acid (CID 56622360) is 1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylic acid?
The canonical SMILES for 1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylic acid is CCCCCCC(C(C)OC(C)=O)n1cnc(C(=O)O)c1N.
What is the InChIKey of 1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylic acid?
The InChIKey is TZSYTMSCTPVUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4/c1-4-5-6-7-8-12(10(2)22-11(3)19)18-9-17-13(14(18)16)15(20)21/h9-10,12H,4-8,16H2,1-3H3,(H,20,21).
What are the key properties of 1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylic acid?
1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylic acid is sourced from PubChem (CID 56622360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).