1,1-dihydroxypropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium

C10H20NO3+ — CID 142903075

IUPAC1,1-dihydroxypropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium
SMILESC=C(C)C(=O)C[N+](C)(C)C(O)(O)CC
InChIInChI=1S/C10H20NO3/c1-6-10(13,14)11(4,5)7-9(12)8(2)3/h13-14H,2,6-7H2,1,3-5H3/q+1
InChIKeyZHNPIFPUSBSQNW-UHFFFAOYSA-N
MW202.27 g/mol
LogP0.26
Rot. Bonds5

About 1,1-dihydroxypropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium

1,1-dihydroxypropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium (PubChem CID 142903075) has the molecular formula C10H20NO3+ and a molecular weight of 202.27 g/mol. Its IUPAC name is 1,1-dihydroxypropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium.

Molecular Properties

Compound Name1,1-dihydroxypropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium
PubChem CID142903075
Molecular FormulaC10H20NO3+
Molecular Weight202.27 g/mol
Exact Mass202.14
IUPAC Name1,1-dihydroxypropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium
SMILESC=C(C)C(=O)C[N+](C)(C)C(O)(O)CC
InChIInChI=1S/C10H20NO3/c1-6-10(13,14)11(4,5)7-9(12)8(2)3/h13-14H,2,6-7H2,1,3-5H3/q+1
InChIKeyZHNPIFPUSBSQNW-UHFFFAOYSA-N
XLogP0.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-hydroxy-1-(2-methylprop-2-enoylamino)propyl]-trimethylazanium
CID 87578261
[1-hydroxy-1-(2-methylprop-2-enoylamino)propyl]-trimethylazanium chloride
CID 87578260
1-methoxyethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride
CID 174493549
1,1-dihydroxypropyl(trimethyl)azanium chloride
CID 87060130
6-hydroxy-2,5,5,6-tetramethylhept-1-en-3-one
CID 134235849
benzene;bis(2-methylpent-1-en-3-one)
CID 160638485
ethyl-dimethyl-(2-methylprop-2-enoyl)azanium
CID 54024522
2,5-dimethylhexa-1,5-dien-3-one
CID 20789946
2,8,8-trimethyldec-1-ene-3,7-dione
CID 89037444
hydroxy-dimethyl-[2-(2-methylprop-2-enoyloxy)butan-2-yl]azanium
CID 87307438
2,5,5,6,6-pentamethylhept-1-en-3-one
CID 130257344
heptane;2-methylpent-1-en-3-one
CID 142189704

Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroxypropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium?
The IUPAC name of 1,1-dihydroxypropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium (CID 142903075) is 1,1-dihydroxypropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium.
What is the SMILES notation for 1,1-dihydroxypropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium?
The canonical SMILES for 1,1-dihydroxypropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium is C=C(C)C(=O)C[N+](C)(C)C(O)(O)CC.
What is the InChIKey of 1,1-dihydroxypropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium?
The InChIKey is ZHNPIFPUSBSQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20NO3/c1-6-10(13,14)11(4,5)7-9(12)8(2)3/h13-14H,2,6-7H2,1,3-5H3/q+1.
What are the key properties of 1,1-dihydroxypropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium?
1,1-dihydroxypropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium has a molecular weight of 202.27 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroxypropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium is sourced from PubChem (CID 142903075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).