1-(3-hydroxy-4-methylpyrrolidin-1-yl)-5,5-dimethylhexan-1-one

C13H25NO2 — CID 59636845

IUPAC1-(3-hydroxy-4-methylpyrrolidin-1-yl)-5,5-dimethylhexan-1-one
SMILESCC1CN(C(=O)CCCC(C)(C)C)CC1O
InChIInChI=1S/C13H25NO2/c1-10-8-14(9-11(10)15)12(16)6-5-7-13(2,3)4/h10-11,15H,5-9H2,1-4H3
InChIKeyNKJAYASYMPSHKC-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.04
Rot. Bonds3

About 1-(3-hydroxy-4-methylpyrrolidin-1-yl)-5,5-dimethylhexan-1-one

1-(3-hydroxy-4-methylpyrrolidin-1-yl)-5,5-dimethylhexan-1-one (PubChem CID 59636845) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-(3-hydroxy-4-methylpyrrolidin-1-yl)-5,5-dimethylhexan-1-one.

Molecular Properties

Compound Name1-(3-hydroxy-4-methylpyrrolidin-1-yl)-5,5-dimethylhexan-1-one
PubChem CID59636845
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name1-(3-hydroxy-4-methylpyrrolidin-1-yl)-5,5-dimethylhexan-1-one
SMILESCC1CN(C(=O)CCCC(C)(C)C)CC1O
InChIInChI=1S/C13H25NO2/c1-10-8-14(9-11(10)15)12(16)6-5-7-13(2,3)4/h10-11,15H,5-9H2,1-4H3
InChIKeyNKJAYASYMPSHKC-UHFFFAOYSA-N
XLogP2.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-4-methylpyrrolidin-1-yl)-5,5-dimethylhexan-1-one?
The IUPAC name of 1-(3-hydroxy-4-methylpyrrolidin-1-yl)-5,5-dimethylhexan-1-one (CID 59636845) is 1-(3-hydroxy-4-methylpyrrolidin-1-yl)-5,5-dimethylhexan-1-one.
What is the SMILES notation for 1-(3-hydroxy-4-methylpyrrolidin-1-yl)-5,5-dimethylhexan-1-one?
The canonical SMILES for 1-(3-hydroxy-4-methylpyrrolidin-1-yl)-5,5-dimethylhexan-1-one is CC1CN(C(=O)CCCC(C)(C)C)CC1O.
What is the InChIKey of 1-(3-hydroxy-4-methylpyrrolidin-1-yl)-5,5-dimethylhexan-1-one?
The InChIKey is NKJAYASYMPSHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-10-8-14(9-11(10)15)12(16)6-5-7-13(2,3)4/h10-11,15H,5-9H2,1-4H3.
What are the key properties of 1-(3-hydroxy-4-methylpyrrolidin-1-yl)-5,5-dimethylhexan-1-one?
1-(3-hydroxy-4-methylpyrrolidin-1-yl)-5,5-dimethylhexan-1-one has a molecular weight of 227.35 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-4-methylpyrrolidin-1-yl)-5,5-dimethylhexan-1-one is sourced from PubChem (CID 59636845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).