2-(1-hydroxy-2-pent-4-enyl-4,5-dihydroimidazol-1-ium-1-yl)acetic acid

C10H17N2O3+ — CID 87793155

IUPAC2-(1-hydroxy-2-pent-4-enyl-4,5-dihydroimidazol-1-ium-1-yl)acetic acid
SMILESC=CCCCC1=NCC[N+]1(O)CC(=O)O
InChIInChI=1S/C10H16N2O3/c1-2-3-4-5-9-11-6-7-12(9,15)8-10(13)14/h2,15H,1,3-8H2/p+1
InChIKeyOYGWKZWHKPDEAT-UHFFFAOYSA-O
MW213.26 g/mol
LogP1.05
Rot. Bonds6

About 2-(1-hydroxy-2-pent-4-enyl-4,5-dihydroimidazol-1-ium-1-yl)acetic acid

2-(1-hydroxy-2-pent-4-enyl-4,5-dihydroimidazol-1-ium-1-yl)acetic acid (PubChem CID 87793155) has the molecular formula C10H17N2O3+ and a molecular weight of 213.26 g/mol. Its IUPAC name is 2-(1-hydroxy-2-pent-4-enyl-4,5-dihydroimidazol-1-ium-1-yl)acetic acid.

Molecular Properties

Compound Name2-(1-hydroxy-2-pent-4-enyl-4,5-dihydroimidazol-1-ium-1-yl)acetic acid
PubChem CID87793155
Molecular FormulaC10H17N2O3+
Molecular Weight213.26 g/mol
Exact Mass213.12
IUPAC Name2-(1-hydroxy-2-pent-4-enyl-4,5-dihydroimidazol-1-ium-1-yl)acetic acid
SMILESC=CCCCC1=NCC[N+]1(O)CC(=O)O
InChIInChI=1S/C10H16N2O3/c1-2-3-4-5-9-11-6-7-12(9,15)8-10(13)14/h2,15H,1,3-8H2/p+1
InChIKeyOYGWKZWHKPDEAT-UHFFFAOYSA-O
XLogP1.05
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2-pent-4-enyl-4,5-dihydroimidazol-1-ium-1-yl)acetic acid?
The IUPAC name of 2-(1-hydroxy-2-pent-4-enyl-4,5-dihydroimidazol-1-ium-1-yl)acetic acid (CID 87793155) is 2-(1-hydroxy-2-pent-4-enyl-4,5-dihydroimidazol-1-ium-1-yl)acetic acid.
What is the SMILES notation for 2-(1-hydroxy-2-pent-4-enyl-4,5-dihydroimidazol-1-ium-1-yl)acetic acid?
The canonical SMILES for 2-(1-hydroxy-2-pent-4-enyl-4,5-dihydroimidazol-1-ium-1-yl)acetic acid is C=CCCCC1=NCC[N+]1(O)CC(=O)O.
What is the InChIKey of 2-(1-hydroxy-2-pent-4-enyl-4,5-dihydroimidazol-1-ium-1-yl)acetic acid?
The InChIKey is OYGWKZWHKPDEAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H16N2O3/c1-2-3-4-5-9-11-6-7-12(9,15)8-10(13)14/h2,15H,1,3-8H2/p+1.
What are the key properties of 2-(1-hydroxy-2-pent-4-enyl-4,5-dihydroimidazol-1-ium-1-yl)acetic acid?
2-(1-hydroxy-2-pent-4-enyl-4,5-dihydroimidazol-1-ium-1-yl)acetic acid has a molecular weight of 213.26 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2-pent-4-enyl-4,5-dihydroimidazol-1-ium-1-yl)acetic acid is sourced from PubChem (CID 87793155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).