5-tert-butyl-3H-pyrrole;5,5-dimethylhexan-2-one;4,4-dimethylpentanoic acid

C23H43NO3 — CID 158973283

IUPAC5-tert-butyl-3H-pyrrole;5,5-dimethylhexan-2-one;4,4-dimethylpentanoic acid
SMILESCC(=O)CCC(C)(C)C.CC(C)(C)C1=CCC=N1.CC(C)(C)CCC(=O)O
InChIInChI=1S/C8H13N.C8H16O.C7H14O2/c1-8(2,3)7-5-4-6-9-7;1-7(9)5-6-8(2,3)4;1-7(2,3)5-4-6(8)9/h5-6H,4H2,1-3H3;5-6H2,1-4H3;4-5H2,1-3H3,(H,8,9)
InChIKeyJOBSIUJXERPRHN-UHFFFAOYSA-N
MW381.60 g/mol
LogP6.69
Rot. Bonds4

About 5-tert-butyl-3H-pyrrole;5,5-dimethylhexan-2-one;4,4-dimethylpentanoic acid

5-tert-butyl-3H-pyrrole;5,5-dimethylhexan-2-one;4,4-dimethylpentanoic acid (PubChem CID 158973283) has the molecular formula C23H43NO3 and a molecular weight of 381.60 g/mol. Its IUPAC name is 5-tert-butyl-3H-pyrrole;5,5-dimethylhexan-2-one;4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name5-tert-butyl-3H-pyrrole;5,5-dimethylhexan-2-one;4,4-dimethylpentanoic acid
PubChem CID158973283
Molecular FormulaC23H43NO3
Molecular Weight381.60 g/mol
Exact Mass381.32
IUPAC Name5-tert-butyl-3H-pyrrole;5,5-dimethylhexan-2-one;4,4-dimethylpentanoic acid
SMILESCC(=O)CCC(C)(C)C.CC(C)(C)C1=CCC=N1.CC(C)(C)CCC(=O)O
InChIInChI=1S/C8H13N.C8H16O.C7H14O2/c1-8(2,3)7-5-4-6-9-7;1-7(9)5-6-8(2,3)4;1-7(2,3)5-4-6(8)9/h5-6H,4H2,1-3H3;5-6H2,1-4H3;4-5H2,1-3H3,(H,8,9)
InChIKeyJOBSIUJXERPRHN-UHFFFAOYSA-N
XLogP6.69
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.60
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3H-pyrrole;5,5-dimethylhexan-2-one;4,4-dimethylpentanoic acid?
The IUPAC name of 5-tert-butyl-3H-pyrrole;5,5-dimethylhexan-2-one;4,4-dimethylpentanoic acid (CID 158973283) is 5-tert-butyl-3H-pyrrole;5,5-dimethylhexan-2-one;4,4-dimethylpentanoic acid.
What is the SMILES notation for 5-tert-butyl-3H-pyrrole;5,5-dimethylhexan-2-one;4,4-dimethylpentanoic acid?
The canonical SMILES for 5-tert-butyl-3H-pyrrole;5,5-dimethylhexan-2-one;4,4-dimethylpentanoic acid is CC(=O)CCC(C)(C)C.CC(C)(C)C1=CCC=N1.CC(C)(C)CCC(=O)O.
What is the InChIKey of 5-tert-butyl-3H-pyrrole;5,5-dimethylhexan-2-one;4,4-dimethylpentanoic acid?
The InChIKey is JOBSIUJXERPRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N.C8H16O.C7H14O2/c1-8(2,3)7-5-4-6-9-7;1-7(9)5-6-8(2,3)4;1-7(2,3)5-4-6(8)9/h5-6H,4H2,1-3H3;5-6H2,1-4H3;4-5H2,1-3H3,(H,8,9).
What are the key properties of 5-tert-butyl-3H-pyrrole;5,5-dimethylhexan-2-one;4,4-dimethylpentanoic acid?
5-tert-butyl-3H-pyrrole;5,5-dimethylhexan-2-one;4,4-dimethylpentanoic acid has a molecular weight of 381.60 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3H-pyrrole;5,5-dimethylhexan-2-one;4,4-dimethylpentanoic acid is sourced from PubChem (CID 158973283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).