3-[2-(2-heptadec-8-enyl-4,5-dihydroimidazol-1-yl)ethoxy]propanoic acid

C25H46N2O3 — CID 3023578

IUPAC3-[2-(2-heptadec-8-enyl-4,5-dihydroimidazol-1-yl)ethoxy]propanoic acid
SMILESCCCCCCCCC=CCCCCCCCC1=NCCN1CCOCCC(=O)O
InChIInChI=1S/C25H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-26-19-20-27(24)21-23-30-22-18-25(28)29/h9-10H,2-8,11-23H2,1H3,(H,28,29)
InChIKeyHIUUYKQXGKZRNS-UHFFFAOYSA-N
MW422.65 g/mol
LogP6.23
Rot. Bonds21

About 3-[2-(2-heptadec-8-enyl-4,5-dihydroimidazol-1-yl)ethoxy]propanoic acid

3-[2-(2-heptadec-8-enyl-4,5-dihydroimidazol-1-yl)ethoxy]propanoic acid (PubChem CID 3023578) has the molecular formula C25H46N2O3 and a molecular weight of 422.65 g/mol. Its IUPAC name is 3-[2-(2-heptadec-8-enyl-4,5-dihydroimidazol-1-yl)ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-heptadec-8-enyl-4,5-dihydroimidazol-1-yl)ethoxy]propanoic acid
PubChem CID3023578
Molecular FormulaC25H46N2O3
Molecular Weight422.65 g/mol
Exact Mass422.35
IUPAC Name3-[2-(2-heptadec-8-enyl-4,5-dihydroimidazol-1-yl)ethoxy]propanoic acid
SMILESCCCCCCCCC=CCCCCCCCC1=NCCN1CCOCCC(=O)O
InChIInChI=1S/C25H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-26-19-20-27(24)21-23-30-22-18-25(28)29/h9-10H,2-8,11-23H2,1H3,(H,28,29)
InChIKeyHIUUYKQXGKZRNS-UHFFFAOYSA-N
XLogP6.23
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-dodecyl-4,5-dihydroimidazol-1-yl)ethoxy]propanoic acid
CID 76901246
18-[2-(16-carboxyhexadec-8-enyl)-4,5-dihydroimidazol-1-yl]octadec-9-enoic acid
CID 67767246
acetic acid;2-(2-octadec-9-enyl-4,5-dihydroimidazol-1-yl)ethanol
CID 67710021
2-[2-[(E)-tridec-6-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327593
2-[2-[(E)-octadec-5-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327795
2-[2-[(E)-octadec-10-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327799
(E)-N-[2-[2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide
CID 161246813
(Z)-N-[2-[2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-yl]ethyl]octadec-9-enamide;hydrochloride
CID 173219048
2-[2-[(E)-heptadec-5-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 101323520
2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethanamine;octadecanoic acid
CID 70551983
2-(2-tetradecyl-4,5-dihydroimidazol-1-yl)ethyl octadecanoate
CID 67791483
17-[1-(18-decoxy-18-oxooctadecyl)-4,5-dihydroimidazol-2-yl]heptadecanoic acid
CID 67767205

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-heptadec-8-enyl-4,5-dihydroimidazol-1-yl)ethoxy]propanoic acid?
The IUPAC name of 3-[2-(2-heptadec-8-enyl-4,5-dihydroimidazol-1-yl)ethoxy]propanoic acid (CID 3023578) is 3-[2-(2-heptadec-8-enyl-4,5-dihydroimidazol-1-yl)ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-(2-heptadec-8-enyl-4,5-dihydroimidazol-1-yl)ethoxy]propanoic acid?
The canonical SMILES for 3-[2-(2-heptadec-8-enyl-4,5-dihydroimidazol-1-yl)ethoxy]propanoic acid is CCCCCCCCC=CCCCCCCCC1=NCCN1CCOCCC(=O)O.
What is the InChIKey of 3-[2-(2-heptadec-8-enyl-4,5-dihydroimidazol-1-yl)ethoxy]propanoic acid?
The InChIKey is HIUUYKQXGKZRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-26-19-20-27(24)21-23-30-22-18-25(28)29/h9-10H,2-8,11-23H2,1H3,(H,28,29).
What are the key properties of 3-[2-(2-heptadec-8-enyl-4,5-dihydroimidazol-1-yl)ethoxy]propanoic acid?
3-[2-(2-heptadec-8-enyl-4,5-dihydroimidazol-1-yl)ethoxy]propanoic acid has a molecular weight of 422.65 g/mol, XLogP of 6.23, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-heptadec-8-enyl-4,5-dihydroimidazol-1-yl)ethoxy]propanoic acid is sourced from PubChem (CID 3023578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).