1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]-2-hydroxy-2H-pyrrol-5-one

C15H27NO3 — CID 170966267

IUPAC1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]-2-hydroxy-2H-pyrrol-5-one
SMILESCCC(C)(C)COCC(C)(C)CN1C(=O)C=CC1O
InChIInChI=1S/C15H27NO3/c1-6-14(2,3)10-19-11-15(4,5)9-16-12(17)7-8-13(16)18/h7-8,12,17H,6,9-11H2,1-5H3
InChIKeyOLTBWPGTKIHCPY-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.18
Rot. Bonds7

About 1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]-2-hydroxy-2H-pyrrol-5-one

1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]-2-hydroxy-2H-pyrrol-5-one (PubChem CID 170966267) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is 1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]-2-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]-2-hydroxy-2H-pyrrol-5-one
PubChem CID170966267
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]-2-hydroxy-2H-pyrrol-5-one
SMILESCCC(C)(C)COCC(C)(C)CN1C(=O)C=CC1O
InChIInChI=1S/C15H27NO3/c1-6-14(2,3)10-19-11-15(4,5)9-16-12(17)7-8-13(16)18/h7-8,12,17H,6,9-11H2,1-5H3
InChIKeyOLTBWPGTKIHCPY-UHFFFAOYSA-N
XLogP2.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]-2-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]-2-hydroxy-2H-pyrrol-5-one (CID 170966267) is 1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]-2-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]-2-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]-2-hydroxy-2H-pyrrol-5-one is CCC(C)(C)COCC(C)(C)CN1C(=O)C=CC1O.
What is the InChIKey of 1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]-2-hydroxy-2H-pyrrol-5-one?
The InChIKey is OLTBWPGTKIHCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-6-14(2,3)10-19-11-15(4,5)9-16-12(17)7-8-13(16)18/h7-8,12,17H,6,9-11H2,1-5H3.
What are the key properties of 1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]-2-hydroxy-2H-pyrrol-5-one?
1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]-2-hydroxy-2H-pyrrol-5-one has a molecular weight of 269.38 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]-2-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 170966267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).