1-(3,4-dihydroxypyrrolidin-1-yl)-5,5-dimethylhexan-1-one

C12H23NO3 — CID 91043671

IUPAC1-(3,4-dihydroxypyrrolidin-1-yl)-5,5-dimethylhexan-1-one
SMILESCC(C)(C)CCCC(=O)N1CC(O)C(O)C1
InChIInChI=1S/C12H23NO3/c1-12(2,3)6-4-5-11(16)13-7-9(14)10(15)8-13/h9-10,14-15H,4-8H2,1-3H3
InChIKeyPOKVDVZSEGCPNM-UHFFFAOYSA-N
MW229.32 g/mol
LogP0.77
Rot. Bonds3

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

1-(3,4-dihydroxypyrrolidin-1-yl)-5,5-dimethylhexan-1-one (PubChem CID 91043671) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 1-(3,4-dihydroxypyrrolidin-1-yl)-5,5-dimethylhexan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydroxypyrrolidin-1-yl)-5,5-dimethylhexan-1-one
PubChem CID91043671
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name1-(3,4-dihydroxypyrrolidin-1-yl)-5,5-dimethylhexan-1-one
SMILESCC(C)(C)CCCC(=O)N1CC(O)C(O)C1
InChIInChI=1S/C12H23NO3/c1-12(2,3)6-4-5-11(16)13-7-9(14)10(15)8-13/h9-10,14-15H,4-8H2,1-3H3
InChIKeyPOKVDVZSEGCPNM-UHFFFAOYSA-N
XLogP0.77
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxypyrrolidin-1-yl)-5,5-dimethylhexan-1-one?
The IUPAC name of 1-(3,4-dihydroxypyrrolidin-1-yl)-5,5-dimethylhexan-1-one (CID 91043671) is 1-(3,4-dihydroxypyrrolidin-1-yl)-5,5-dimethylhexan-1-one.
What is the SMILES notation for 1-(3,4-dihydroxypyrrolidin-1-yl)-5,5-dimethylhexan-1-one?
The canonical SMILES for 1-(3,4-dihydroxypyrrolidin-1-yl)-5,5-dimethylhexan-1-one is CC(C)(C)CCCC(=O)N1CC(O)C(O)C1.
What is the InChIKey of 1-(3,4-dihydroxypyrrolidin-1-yl)-5,5-dimethylhexan-1-one?
The InChIKey is POKVDVZSEGCPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-12(2,3)6-4-5-11(16)13-7-9(14)10(15)8-13/h9-10,14-15H,4-8H2,1-3H3.
What are the key properties of 1-(3,4-dihydroxypyrrolidin-1-yl)-5,5-dimethylhexan-1-one?
1-(3,4-dihydroxypyrrolidin-1-yl)-5,5-dimethylhexan-1-one has a molecular weight of 229.32 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxypyrrolidin-1-yl)-5,5-dimethylhexan-1-one is sourced from PubChem (CID 91043671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).