1-(3-hydroxy-4,4,5-trimethylpyrrol-2-yl)pentan-1-one

C12H19NO2 — CID 71104379

IUPAC1-(3-hydroxy-4,4,5-trimethylpyrrol-2-yl)pentan-1-one
SMILESCCCCC(=O)C1=C(O)C(C)(C)C(C)=N1
InChIInChI=1S/C12H19NO2/c1-5-6-7-9(14)10-11(15)12(3,4)8(2)13-10/h15H,5-7H2,1-4H3
InChIKeyAPBBEJKEKKWEIB-UHFFFAOYSA-N
MW209.29 g/mol
LogP3.02
Rot. Bonds4

About 1-(3-hydroxy-4,4,5-trimethylpyrrol-2-yl)pentan-1-one

1-(3-hydroxy-4,4,5-trimethylpyrrol-2-yl)pentan-1-one (PubChem CID 71104379) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 1-(3-hydroxy-4,4,5-trimethylpyrrol-2-yl)pentan-1-one.

Molecular Properties

Compound Name1-(3-hydroxy-4,4,5-trimethylpyrrol-2-yl)pentan-1-one
PubChem CID71104379
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name1-(3-hydroxy-4,4,5-trimethylpyrrol-2-yl)pentan-1-one
SMILESCCCCC(=O)C1=C(O)C(C)(C)C(C)=N1
InChIInChI=1S/C12H19NO2/c1-5-6-7-9(14)10-11(15)12(3,4)8(2)13-10/h15H,5-7H2,1-4H3
InChIKeyAPBBEJKEKKWEIB-UHFFFAOYSA-N
XLogP3.02
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(4-bromo-3,5-dimethylphenyl)decan-1-one
CID 114329661
1-(5-fluoro-2-methylphenyl)pentan-1-one
CID 62622324
1-(2,6-dimethylphenyl)nonan-1-one
CID 114026790
1-(3,4,5-trihydroxyphenyl)nonan-1-one
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1-(2-chloro-4,5-dimethylphenyl)pentan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-4,4,5-trimethylpyrrol-2-yl)pentan-1-one?
The IUPAC name of 1-(3-hydroxy-4,4,5-trimethylpyrrol-2-yl)pentan-1-one (CID 71104379) is 1-(3-hydroxy-4,4,5-trimethylpyrrol-2-yl)pentan-1-one.
What is the SMILES notation for 1-(3-hydroxy-4,4,5-trimethylpyrrol-2-yl)pentan-1-one?
The canonical SMILES for 1-(3-hydroxy-4,4,5-trimethylpyrrol-2-yl)pentan-1-one is CCCCC(=O)C1=C(O)C(C)(C)C(C)=N1.
What is the InChIKey of 1-(3-hydroxy-4,4,5-trimethylpyrrol-2-yl)pentan-1-one?
The InChIKey is APBBEJKEKKWEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-5-6-7-9(14)10-11(15)12(3,4)8(2)13-10/h15H,5-7H2,1-4H3.
What are the key properties of 1-(3-hydroxy-4,4,5-trimethylpyrrol-2-yl)pentan-1-one?
1-(3-hydroxy-4,4,5-trimethylpyrrol-2-yl)pentan-1-one has a molecular weight of 209.29 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-4,4,5-trimethylpyrrol-2-yl)pentan-1-one is sourced from PubChem (CID 71104379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).