2,4-dimethyl-2-pyrrolidin-1-ylhexan-3-one

C12H23NO — CID 79444123

IUPAC2,4-dimethyl-2-pyrrolidin-1-ylhexan-3-one
SMILESCCC(C)C(=O)C(C)(C)N1CCCC1
InChIInChI=1S/C12H23NO/c1-5-10(2)11(14)12(3,4)13-8-6-7-9-13/h10H,5-9H2,1-4H3
InChIKeyBIWNKPYPZDGWRP-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.48
Rot. Bonds4

About 2,4-dimethyl-2-pyrrolidin-1-ylhexan-3-one

2,4-dimethyl-2-pyrrolidin-1-ylhexan-3-one (PubChem CID 79444123) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 2,4-dimethyl-2-pyrrolidin-1-ylhexan-3-one.

Molecular Properties

Compound Name2,4-dimethyl-2-pyrrolidin-1-ylhexan-3-one
PubChem CID79444123
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name2,4-dimethyl-2-pyrrolidin-1-ylhexan-3-one
SMILESCCC(C)C(=O)C(C)(C)N1CCCC1
InChIInChI=1S/C12H23NO/c1-5-10(2)11(14)12(3,4)13-8-6-7-9-13/h10H,5-9H2,1-4H3
InChIKeyBIWNKPYPZDGWRP-UHFFFAOYSA-N
XLogP2.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-2-pyrrolidin-1-ylhexan-3-one?
The IUPAC name of 2,4-dimethyl-2-pyrrolidin-1-ylhexan-3-one (CID 79444123) is 2,4-dimethyl-2-pyrrolidin-1-ylhexan-3-one.
What is the SMILES notation for 2,4-dimethyl-2-pyrrolidin-1-ylhexan-3-one?
The canonical SMILES for 2,4-dimethyl-2-pyrrolidin-1-ylhexan-3-one is CCC(C)C(=O)C(C)(C)N1CCCC1.
What is the InChIKey of 2,4-dimethyl-2-pyrrolidin-1-ylhexan-3-one?
The InChIKey is BIWNKPYPZDGWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-5-10(2)11(14)12(3,4)13-8-6-7-9-13/h10H,5-9H2,1-4H3.
What are the key properties of 2,4-dimethyl-2-pyrrolidin-1-ylhexan-3-one?
2,4-dimethyl-2-pyrrolidin-1-ylhexan-3-one has a molecular weight of 197.32 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-2-pyrrolidin-1-ylhexan-3-one is sourced from PubChem (CID 79444123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).