6-(4,5-dihydroimidazol-1-yl)-3-hydroxyhept-3-enoic acid

C10H16N2O3 — CID 174574954

IUPAC6-(4,5-dihydroimidazol-1-yl)-3-hydroxyhept-3-enoic acid
SMILESCC(CC=C(O)CC(=O)O)N1C=NCC1
InChIInChI=1S/C10H16N2O3/c1-8(12-5-4-11-7-12)2-3-9(13)6-10(14)15/h3,7-8,13H,2,4-6H2,1H3,(H,14,15)
InChIKeyMVGNREFFHOWJEH-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.03
Rot. Bonds5

About 6-(4,5-dihydroimidazol-1-yl)-3-hydroxyhept-3-enoic acid

6-(4,5-dihydroimidazol-1-yl)-3-hydroxyhept-3-enoic acid (PubChem CID 174574954) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 6-(4,5-dihydroimidazol-1-yl)-3-hydroxyhept-3-enoic acid.

Molecular Properties

Compound Name6-(4,5-dihydroimidazol-1-yl)-3-hydroxyhept-3-enoic acid
PubChem CID174574954
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name6-(4,5-dihydroimidazol-1-yl)-3-hydroxyhept-3-enoic acid
SMILESCC(CC=C(O)CC(=O)O)N1C=NCC1
InChIInChI=1S/C10H16N2O3/c1-8(12-5-4-11-7-12)2-3-9(13)6-10(14)15/h3,7-8,13H,2,4-6H2,1H3,(H,14,15)
InChIKeyMVGNREFFHOWJEH-UHFFFAOYSA-N
XLogP1.03
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4,5-dihydroimidazol-1-yl)-3-hydroxyhept-3-enoic acid?
The IUPAC name of 6-(4,5-dihydroimidazol-1-yl)-3-hydroxyhept-3-enoic acid (CID 174574954) is 6-(4,5-dihydroimidazol-1-yl)-3-hydroxyhept-3-enoic acid.
What is the SMILES notation for 6-(4,5-dihydroimidazol-1-yl)-3-hydroxyhept-3-enoic acid?
The canonical SMILES for 6-(4,5-dihydroimidazol-1-yl)-3-hydroxyhept-3-enoic acid is CC(CC=C(O)CC(=O)O)N1C=NCC1.
What is the InChIKey of 6-(4,5-dihydroimidazol-1-yl)-3-hydroxyhept-3-enoic acid?
The InChIKey is MVGNREFFHOWJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-8(12-5-4-11-7-12)2-3-9(13)6-10(14)15/h3,7-8,13H,2,4-6H2,1H3,(H,14,15).
What are the key properties of 6-(4,5-dihydroimidazol-1-yl)-3-hydroxyhept-3-enoic acid?
6-(4,5-dihydroimidazol-1-yl)-3-hydroxyhept-3-enoic acid has a molecular weight of 212.25 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,5-dihydroimidazol-1-yl)-3-hydroxyhept-3-enoic acid is sourced from PubChem (CID 174574954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).