2-[1-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]tridecanoic acid

C18H34N2O3 — CID 170169246

IUPAC2-[1-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]tridecanoic acid
SMILESCCCCCCCCCCCC(C(=O)O)C(C)(O)N1C=NCC1
InChIInChI=1S/C18H34N2O3/c1-3-4-5-6-7-8-9-10-11-12-16(17(21)22)18(2,23)20-14-13-19-15-20/h15-16,23H,3-14H2,1-2H3,(H,21,22)
InChIKeyFVODXQBCVOULQV-UHFFFAOYSA-N
MW326.48 g/mol
LogP3.66
Rot. Bonds13

About 2-[1-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]tridecanoic acid

2-[1-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]tridecanoic acid (PubChem CID 170169246) has the molecular formula C18H34N2O3 and a molecular weight of 326.48 g/mol. Its IUPAC name is 2-[1-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]tridecanoic acid.

Molecular Properties

Compound Name2-[1-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]tridecanoic acid
PubChem CID170169246
Molecular FormulaC18H34N2O3
Molecular Weight326.48 g/mol
Exact Mass326.26
IUPAC Name2-[1-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]tridecanoic acid
SMILESCCCCCCCCCCCC(C(=O)O)C(C)(O)N1C=NCC1
InChIInChI=1S/C18H34N2O3/c1-3-4-5-6-7-8-9-10-11-12-16(17(21)22)18(2,23)20-14-13-19-15-20/h15-16,23H,3-14H2,1-2H3,(H,21,22)
InChIKeyFVODXQBCVOULQV-UHFFFAOYSA-N
XLogP3.66
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.66
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

3,3-dimethyl-2-nonylpentanedioic acid
CID 87252473
2-(1,2-dihydroxypropan-2-yl)hexadecanoic acid
CID 137365006
2-[1-(4,5-dihydro-1H-imidazol-1-ium-1-yl)-1-hydroxyethyl]tetradecanoic acid;2-(trimethylazaniumyl)acetate
CID 22506376
1-(4,5-dihydroimidazol-1-yl)nonadecan-1-ol
CID 57204526
2-ethyl-2-hydroxy-3-tridecylbutanedioic acid
CID 151671490
3-[2-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]icosanoic acid
CID 57184501
2-hydroxy-2,3-dioctylbutanedioic acid
CID 22376992
2,3-dihexyl-2-hydroxybutanedioic acid
CID 22274742
3-(4,5-dihydroimidazol-1-yl)nonadecan-2-ol
CID 70378398
2,2-dichloro-3-tetradecylbutanedioic acid
CID 88834391
2-(1,1-dichloropropyl)octanoic acid
CID 87667649
2-butylnonanoate
CID 20977072

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]tridecanoic acid?
The IUPAC name of 2-[1-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]tridecanoic acid (CID 170169246) is 2-[1-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]tridecanoic acid.
What is the SMILES notation for 2-[1-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]tridecanoic acid?
The canonical SMILES for 2-[1-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]tridecanoic acid is CCCCCCCCCCCC(C(=O)O)C(C)(O)N1C=NCC1.
What is the InChIKey of 2-[1-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]tridecanoic acid?
The InChIKey is FVODXQBCVOULQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O3/c1-3-4-5-6-7-8-9-10-11-12-16(17(21)22)18(2,23)20-14-13-19-15-20/h15-16,23H,3-14H2,1-2H3,(H,21,22).
What are the key properties of 2-[1-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]tridecanoic acid?
2-[1-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]tridecanoic acid has a molecular weight of 326.48 g/mol, XLogP of 3.66, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,5-dihydroimidazol-1-yl)-1-hydroxyethyl]tridecanoic acid is sourced from PubChem (CID 170169246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).