3-(3-hydroxypropylamino)-5,5-dimethylcyclohex-2-en-1-one

C11H19NO2 — CID 86211085

IUPAC3-(3-hydroxypropylamino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NCCCO)C1
InChIInChI=1S/C11H19NO2/c1-11(2)7-9(6-10(14)8-11)12-4-3-5-13/h6,12-13H,3-5,7-8H2,1-2H3
InChIKeyWTFLNUXIXRUILW-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.23
Rot. Bonds4

About 3-(3-hydroxypropylamino)-5,5-dimethylcyclohex-2-en-1-one

3-(3-hydroxypropylamino)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 86211085) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 3-(3-hydroxypropylamino)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(3-hydroxypropylamino)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID86211085
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name3-(3-hydroxypropylamino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NCCCO)C1
InChIInChI=1S/C11H19NO2/c1-11(2)7-9(6-10(14)8-11)12-4-3-5-13/h6,12-13H,3-5,7-8H2,1-2H3
InChIKeyWTFLNUXIXRUILW-UHFFFAOYSA-N
XLogP1.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropylamino)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(3-hydroxypropylamino)-5,5-dimethylcyclohex-2-en-1-one (CID 86211085) is 3-(3-hydroxypropylamino)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(3-hydroxypropylamino)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(3-hydroxypropylamino)-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(NCCCO)C1.
What is the InChIKey of 3-(3-hydroxypropylamino)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is WTFLNUXIXRUILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-11(2)7-9(6-10(14)8-11)12-4-3-5-13/h6,12-13H,3-5,7-8H2,1-2H3.
What are the key properties of 3-(3-hydroxypropylamino)-5,5-dimethylcyclohex-2-en-1-one?
3-(3-hydroxypropylamino)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 197.28 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropylamino)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 86211085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).