2-[(4R,5R)-1-ethyl-5-hydroxy-4-octadecyl-4,5-dihydroimidazol-2-yl]acetic acid

C25H48N2O3 — CID 125434573

IUPAC2-[(4R,5R)-1-ethyl-5-hydroxy-4-octadecyl-4,5-dihydroimidazol-2-yl]acetic acid
SMILESCCCCCCCCCCCCCCCCCC[C@H]1N=C(CC(=O)O)N(CC)[C@@H]1O
InChIInChI=1S/C25H48N2O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(30)27(4-2)23(26-22)21-24(28)29/h22,25,30H,3-21H2,1-2H3,(H,28,29)/t22-,25-/m1/s1
InChIKeyJMHNSQADFAHCJD-RCZVLFRGSA-N
MW424.67 g/mol
LogP6.53
Rot. Bonds20

About 2-[(4R,5R)-1-ethyl-5-hydroxy-4-octadecyl-4,5-dihydroimidazol-2-yl]acetic acid

2-[(4R,5R)-1-ethyl-5-hydroxy-4-octadecyl-4,5-dihydroimidazol-2-yl]acetic acid (PubChem CID 125434573) has the molecular formula C25H48N2O3 and a molecular weight of 424.67 g/mol. Its IUPAC name is 2-[(4R,5R)-1-ethyl-5-hydroxy-4-octadecyl-4,5-dihydroimidazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R,5R)-1-ethyl-5-hydroxy-4-octadecyl-4,5-dihydroimidazol-2-yl]acetic acid
PubChem CID125434573
Molecular FormulaC25H48N2O3
Molecular Weight424.67 g/mol
Exact Mass424.37
IUPAC Name2-[(4R,5R)-1-ethyl-5-hydroxy-4-octadecyl-4,5-dihydroimidazol-2-yl]acetic acid
SMILESCCCCCCCCCCCCCCCCCC[C@H]1N=C(CC(=O)O)N(CC)[C@@H]1O
InChIInChI=1S/C25H48N2O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(30)27(4-2)23(26-22)21-24(28)29/h22,25,30H,3-21H2,1-2H3,(H,28,29)/t22-,25-/m1/s1
InChIKeyJMHNSQADFAHCJD-RCZVLFRGSA-N
XLogP6.53
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4R,5R)-1-ethyl-5-hydroxy-4-octadecyl-4,5-dihydroimidazol-2-yl]acetic acid with MolForge

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Related Compounds

(2S,3S,4R)-5-amino-3-methyl-2-pentyl-3,4-dihydro-2H-pyrrole-4-carboxylic acid
CID 57166239
decane;propanoic acid
CID 158826686
2-[(1R,2R)-2-hexylcyclopropyl]acetic acid
CID 91607184
2-[(2R)-3-hydroxy-2-pentylcyclopentyl]acetic acid
CID 129129516
(3R,4R)-3,4-dihydroxy-1-octylpyrrolidine-2,5-dione
CID 14669715
(2R,3S)-1-dodecyl-5-oxo-2-undecylpyrrolidine-3-carboxylic acid
CID 171432322
azane;dodecane;propanoic acid
CID 173003652
bis(butanedioic acid);decane
CID 159628544
2-(1-nonyltetrazol-5-yl)acetic acid
CID 162532459
5-amino-3-ethyl-4-hexyl-4H-imidazol-2-one
CID 79961654
2-(1-decyl-3,5-dimethylpyrazol-4-yl)acetic acid
CID 62222579
Cyclopentaneacetic acid, 3-hydroxy-2-pentyl-, sodium salt (1:1)
CID 126511471

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5R)-1-ethyl-5-hydroxy-4-octadecyl-4,5-dihydroimidazol-2-yl]acetic acid?
The IUPAC name of 2-[(4R,5R)-1-ethyl-5-hydroxy-4-octadecyl-4,5-dihydroimidazol-2-yl]acetic acid (CID 125434573) is 2-[(4R,5R)-1-ethyl-5-hydroxy-4-octadecyl-4,5-dihydroimidazol-2-yl]acetic acid.
What is the SMILES notation for 2-[(4R,5R)-1-ethyl-5-hydroxy-4-octadecyl-4,5-dihydroimidazol-2-yl]acetic acid?
The canonical SMILES for 2-[(4R,5R)-1-ethyl-5-hydroxy-4-octadecyl-4,5-dihydroimidazol-2-yl]acetic acid is CCCCCCCCCCCCCCCCCC[C@H]1N=C(CC(=O)O)N(CC)[C@@H]1O.
What is the InChIKey of 2-[(4R,5R)-1-ethyl-5-hydroxy-4-octadecyl-4,5-dihydroimidazol-2-yl]acetic acid?
The InChIKey is JMHNSQADFAHCJD-RCZVLFRGSA-N. The full InChI is InChI=1S/C25H48N2O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(30)27(4-2)23(26-22)21-24(28)29/h22,25,30H,3-21H2,1-2H3,(H,28,29)/t22-,25-/m1/s1.
What are the key properties of 2-[(4R,5R)-1-ethyl-5-hydroxy-4-octadecyl-4,5-dihydroimidazol-2-yl]acetic acid?
2-[(4R,5R)-1-ethyl-5-hydroxy-4-octadecyl-4,5-dihydroimidazol-2-yl]acetic acid has a molecular weight of 424.67 g/mol, XLogP of 6.53, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5R)-1-ethyl-5-hydroxy-4-octadecyl-4,5-dihydroimidazol-2-yl]acetic acid is sourced from PubChem (CID 125434573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).