5-(2-hydroxypropylamino)-2,2-dimethylhex-4-en-3-one

C11H21NO2 — CID 72589795

IUPAC5-(2-hydroxypropylamino)-2,2-dimethylhex-4-en-3-one
SMILESCC(=CC(=O)C(C)(C)C)NCC(C)O
InChIInChI=1S/C11H21NO2/c1-8(12-7-9(2)13)6-10(14)11(3,4)5/h6,9,12-13H,7H2,1-5H3
InChIKeyZMKMYTNEXXEWRC-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.48
Rot. Bonds4

About 5-(2-hydroxypropylamino)-2,2-dimethylhex-4-en-3-one

5-(2-hydroxypropylamino)-2,2-dimethylhex-4-en-3-one (PubChem CID 72589795) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 5-(2-hydroxypropylamino)-2,2-dimethylhex-4-en-3-one.

Molecular Properties

Compound Name5-(2-hydroxypropylamino)-2,2-dimethylhex-4-en-3-one
PubChem CID72589795
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name5-(2-hydroxypropylamino)-2,2-dimethylhex-4-en-3-one
SMILESCC(=CC(=O)C(C)(C)C)NCC(C)O
InChIInChI=1S/C11H21NO2/c1-8(12-7-9(2)13)6-10(14)11(3,4)5/h6,9,12-13H,7H2,1-5H3
InChIKeyZMKMYTNEXXEWRC-UHFFFAOYSA-N
XLogP1.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[[(2S)-2-hydroxypropyl]amino]but-2-enoate
CID 13220319
2-tert-butyl-N-(2-hydroxypropyl)-2,3,3-trimethylbutanamide
CID 88557518
N-[(2S)-2-hydroxypropyl]-3-oxobutanamide
CID 107856858
3-hydroxy-N-(2-hydroxypropyl)-2-methylprop-2-enamide
CID 156779688
2-acetamido-N-(2-hydroxypropyl)propanamide
CID 43392742
N-(2-hydroxypropyl)-2,2-dimethyl-3-sulfanylpropanamide
CID 87450490
2-(tert-butylamino)-N-[(2R)-2-hydroxypropyl]acetamide
CID 103884721
N-(2-hydroxypropyl)-2-methylprop-2-enamide
CID 159380399
(Z)-N-(3-hydroxybutyl)-3,4,4-trimethylpent-2-enamide
CID 111470217
bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);2-methylpentane-2,4-diol;titanium
CID 158968967
N-[2-(2-hydroxypropylamino)-2-oxoethyl]-3,3-dimethylbutanamide
CID 110902978
2,2,6-trimethyl-5-(methylamino)hept-4-en-3-one
CID 3742830

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxypropylamino)-2,2-dimethylhex-4-en-3-one?
The IUPAC name of 5-(2-hydroxypropylamino)-2,2-dimethylhex-4-en-3-one (CID 72589795) is 5-(2-hydroxypropylamino)-2,2-dimethylhex-4-en-3-one.
What is the SMILES notation for 5-(2-hydroxypropylamino)-2,2-dimethylhex-4-en-3-one?
The canonical SMILES for 5-(2-hydroxypropylamino)-2,2-dimethylhex-4-en-3-one is CC(=CC(=O)C(C)(C)C)NCC(C)O.
What is the InChIKey of 5-(2-hydroxypropylamino)-2,2-dimethylhex-4-en-3-one?
The InChIKey is ZMKMYTNEXXEWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-8(12-7-9(2)13)6-10(14)11(3,4)5/h6,9,12-13H,7H2,1-5H3.
What are the key properties of 5-(2-hydroxypropylamino)-2,2-dimethylhex-4-en-3-one?
5-(2-hydroxypropylamino)-2,2-dimethylhex-4-en-3-one has a molecular weight of 199.29 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxypropylamino)-2,2-dimethylhex-4-en-3-one is sourced from PubChem (CID 72589795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).