5-(2,5-dihydroxy-3-methylpyrrol-1-yl)-3,3,5-trimethylhexan-2-one

C14H23NO3 — CID 123146361

IUPAC5-(2,5-dihydroxy-3-methylpyrrol-1-yl)-3,3,5-trimethylhexan-2-one
SMILESCC(=O)C(C)(C)CC(C)(C)n1c(O)cc(C)c1O
InChIInChI=1S/C14H23NO3/c1-9-7-11(17)15(12(9)18)14(5,6)8-13(3,4)10(2)16/h7,17-18H,8H2,1-6H3
InChIKeyRJCUWZOKLSZFPO-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.95
Rot. Bonds4

About 5-(2,5-dihydroxy-3-methylpyrrol-1-yl)-3,3,5-trimethylhexan-2-one

5-(2,5-dihydroxy-3-methylpyrrol-1-yl)-3,3,5-trimethylhexan-2-one (PubChem CID 123146361) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 5-(2,5-dihydroxy-3-methylpyrrol-1-yl)-3,3,5-trimethylhexan-2-one.

Molecular Properties

Compound Name5-(2,5-dihydroxy-3-methylpyrrol-1-yl)-3,3,5-trimethylhexan-2-one
PubChem CID123146361
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name5-(2,5-dihydroxy-3-methylpyrrol-1-yl)-3,3,5-trimethylhexan-2-one
SMILESCC(=O)C(C)(C)CC(C)(C)n1c(O)cc(C)c1O
InChIInChI=1S/C14H23NO3/c1-9-7-11(17)15(12(9)18)14(5,6)8-13(3,4)10(2)16/h7,17-18H,8H2,1-6H3
InChIKeyRJCUWZOKLSZFPO-UHFFFAOYSA-N
XLogP2.95
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,5-Dihydroxy-3-methylpyrrol-1-yl)cyclohexyl]ethanone
CID 54385143
1-(2,5-Dihydroxypyrrol-1-yl)-3-ethylhexane-2,5-dione
CID 54468001
7-(2,5-Dihydroxy-3-methylpyrrol-1-yl)heptan-2-one
CID 90762593
1-Hexyl-3-methylpyrrole-2,5-diol
CID 90777271
1-(2,4,4-Trimethylpentan-2-yl)pyrrole-2,5-diol
CID 90857978
1-[4-[(2,5-Dihydroxy-3-methylpyrrol-1-yl)methyl]cyclohexyl]ethanone
CID 90976462
1-(3-Methylpentan-3-yl)pyrrole-2,5-diol
CID 91123399
1-(2,4-Dimethylhexan-2-yl)pyrrole-2,5-diol
CID 91319986
7-(2,5-Dihydroxypyrrol-1-yl)heptan-2-one
CID 91494577
12-(2,5-Dihydroxy-3-methylpyrrol-1-yl)dodecan-2-one
CID 123151641
4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[5-(3,3-dimethyl-4-oxopentoxy)-2,5-dimethylhexan-2-yl]-4-methylpentanamide
CID 123211061
5-[2,5-Dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]-3,3,5-trimethylhexan-2-one
CID 123261555

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dihydroxy-3-methylpyrrol-1-yl)-3,3,5-trimethylhexan-2-one?
The IUPAC name of 5-(2,5-dihydroxy-3-methylpyrrol-1-yl)-3,3,5-trimethylhexan-2-one (CID 123146361) is 5-(2,5-dihydroxy-3-methylpyrrol-1-yl)-3,3,5-trimethylhexan-2-one.
What is the SMILES notation for 5-(2,5-dihydroxy-3-methylpyrrol-1-yl)-3,3,5-trimethylhexan-2-one?
The canonical SMILES for 5-(2,5-dihydroxy-3-methylpyrrol-1-yl)-3,3,5-trimethylhexan-2-one is CC(=O)C(C)(C)CC(C)(C)n1c(O)cc(C)c1O.
What is the InChIKey of 5-(2,5-dihydroxy-3-methylpyrrol-1-yl)-3,3,5-trimethylhexan-2-one?
The InChIKey is RJCUWZOKLSZFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-9-7-11(17)15(12(9)18)14(5,6)8-13(3,4)10(2)16/h7,17-18H,8H2,1-6H3.
What are the key properties of 5-(2,5-dihydroxy-3-methylpyrrol-1-yl)-3,3,5-trimethylhexan-2-one?
5-(2,5-dihydroxy-3-methylpyrrol-1-yl)-3,3,5-trimethylhexan-2-one has a molecular weight of 253.34 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dihydroxy-3-methylpyrrol-1-yl)-3,3,5-trimethylhexan-2-one is sourced from PubChem (CID 123146361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).