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

C13H25NO3 — CID 59636920

IUPAC2-hydroxy-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-5,5-dimethylhexan-1-one
SMILESCC1CN(C(=O)C(O)CCC(C)(C)C)CC1O
InChIInChI=1S/C13H25NO3/c1-9-7-14(8-11(9)16)12(17)10(15)5-6-13(2,3)4/h9-11,15-16H,5-8H2,1-4H3
InChIKeyKOPSAGMMDYOSTI-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.01
Rot. Bonds3

About 2-hydroxy-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-5,5-dimethylhexan-1-one

2-hydroxy-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-5,5-dimethylhexan-1-one (PubChem CID 59636920) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-hydroxy-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-5,5-dimethylhexan-1-one.

Molecular Properties

Compound Name2-hydroxy-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-5,5-dimethylhexan-1-one
PubChem CID59636920
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-hydroxy-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-5,5-dimethylhexan-1-one
SMILESCC1CN(C(=O)C(O)CCC(C)(C)C)CC1O
InChIInChI=1S/C13H25NO3/c1-9-7-14(8-11(9)16)12(17)10(15)5-6-13(2,3)4/h9-11,15-16H,5-8H2,1-4H3
InChIKeyKOPSAGMMDYOSTI-UHFFFAOYSA-N
XLogP1.01
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-5,5-dimethylhexan-1-one?
The IUPAC name of 2-hydroxy-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-5,5-dimethylhexan-1-one (CID 59636920) is 2-hydroxy-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-5,5-dimethylhexan-1-one.
What is the SMILES notation for 2-hydroxy-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-5,5-dimethylhexan-1-one?
The canonical SMILES for 2-hydroxy-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-5,5-dimethylhexan-1-one is CC1CN(C(=O)C(O)CCC(C)(C)C)CC1O.
What is the InChIKey of 2-hydroxy-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-5,5-dimethylhexan-1-one?
The InChIKey is KOPSAGMMDYOSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-9-7-14(8-11(9)16)12(17)10(15)5-6-13(2,3)4/h9-11,15-16H,5-8H2,1-4H3.
What are the key properties of 2-hydroxy-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-5,5-dimethylhexan-1-one?
2-hydroxy-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-5,5-dimethylhexan-1-one has a molecular weight of 243.35 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-5,5-dimethylhexan-1-one is sourced from PubChem (CID 59636920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).