5-butan-2-yl-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxycyclohex-2-en-1-one

C13H20N2O2 — CID 135759145

IUPAC5-butan-2-yl-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxycyclohex-2-en-1-one
SMILESCCC(C)C1CC(=O)C(C2=NCCN2)=C(O)C1
InChIInChI=1S/C13H20N2O2/c1-3-8(2)9-6-10(16)12(11(17)7-9)13-14-4-5-15-13/h8-9,16H,3-7H2,1-2H3,(H,14,15)
InChIKeyPAGLHNYTBHEXRH-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.83
Rot. Bonds3

About 5-butan-2-yl-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxycyclohex-2-en-1-one

5-butan-2-yl-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 135759145) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 5-butan-2-yl-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name5-butan-2-yl-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxycyclohex-2-en-1-one
PubChem CID135759145
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name5-butan-2-yl-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxycyclohex-2-en-1-one
SMILESCCC(C)C1CC(=O)C(C2=NCCN2)=C(O)C1
InChIInChI=1S/C13H20N2O2/c1-3-8(2)9-6-10(16)12(11(17)7-9)13-14-4-5-15-13/h8-9,16H,3-7H2,1-2H3,(H,14,15)
InChIKeyPAGLHNYTBHEXRH-UHFFFAOYSA-N
XLogP1.83
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 5-butan-2-yl-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxycyclohex-2-en-1-one (CID 135759145) is 5-butan-2-yl-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 5-butan-2-yl-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 5-butan-2-yl-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxycyclohex-2-en-1-one is CCC(C)C1CC(=O)C(C2=NCCN2)=C(O)C1.
What is the InChIKey of 5-butan-2-yl-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is PAGLHNYTBHEXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-3-8(2)9-6-10(16)12(11(17)7-9)13-14-4-5-15-13/h8-9,16H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 5-butan-2-yl-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxycyclohex-2-en-1-one?
5-butan-2-yl-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 236.31 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135759145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).