2-carboxypropan-2-yl-(2,4-dimethyl-3-oxopent-4-enyl)-dimethylazanium

C13H24NO3+ — CID 87120839

IUPAC2-carboxypropan-2-yl-(2,4-dimethyl-3-oxopent-4-enyl)-dimethylazanium
SMILESC=C(C)C(=O)C(C)C[N+](C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C13H23NO3/c1-9(2)11(15)10(3)8-14(6,7)13(4,5)12(16)17/h10H,1,8H2,2-7H3/p+1
InChIKeyXJHHZLZQDZFJET-UHFFFAOYSA-O
MW242.34 g/mol
LogP1.71
Rot. Bonds6

About 2-carboxypropan-2-yl-(2,4-dimethyl-3-oxopent-4-enyl)-dimethylazanium

2-carboxypropan-2-yl-(2,4-dimethyl-3-oxopent-4-enyl)-dimethylazanium (PubChem CID 87120839) has the molecular formula C13H24NO3+ and a molecular weight of 242.34 g/mol. Its IUPAC name is 2-carboxypropan-2-yl-(2,4-dimethyl-3-oxopent-4-enyl)-dimethylazanium.

Molecular Properties

Compound Name2-carboxypropan-2-yl-(2,4-dimethyl-3-oxopent-4-enyl)-dimethylazanium
PubChem CID87120839
Molecular FormulaC13H24NO3+
Molecular Weight242.34 g/mol
Exact Mass242.18
IUPAC Name2-carboxypropan-2-yl-(2,4-dimethyl-3-oxopent-4-enyl)-dimethylazanium
SMILESC=C(C)C(=O)C(C)C[N+](C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C13H23NO3/c1-9(2)11(15)10(3)8-14(6,7)13(4,5)12(16)17/h10H,1,8H2,2-7H3/p+1
InChIKeyXJHHZLZQDZFJET-UHFFFAOYSA-O
XLogP1.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-carboxypropan-2-yl-dimethyl-(2-methyldecyl)azanium
CID 91027514
5-methoxy-2,4-dimethylpent-1-en-3-one
CID 20663748
2-hydroxypropyl(trimethyl)azanium;2-methylprop-2-enoate;hydrochloride
CID 175459038
dicarboxy-(2-carboxypropan-2-yl)-methylazanium
CID 19973714
2-but-3-yn-2-yl-2-methylpropanedioic acid
CID 87459391
4-(4-methyl-3-oxopent-4-en-2-yl)oxy-4-oxobutanoic acid
CID 18388488
(2-hydroxy-5-methyl-3,4-dioxohex-5-enyl)-trimethylazanium
CID 87247999
1-aminoethyl(trimethyl)azanium;2-methylprop-2-enoic acid;chloride
CID 88669433
(3-chloro-2-hydroxypropyl)-(2-hydroxy-4-methyl-3-oxopent-4-enyl)-dimethylazanium
CID 174412638
[2-[hydroxy-(4-methyl-3-oxopent-4-en-2-yl)phosphanyl]-2-oxoethyl]-trimethylazanium
CID 175350831
4-ethyl-2-methylhex-1-en-3-one
CID 115780929
2,2-dimethylpropane;ethane-1,2-diol;bis(2-methylprop-2-enoic acid)
CID 174523782

Frequently Asked Questions

What is the IUPAC name of 2-carboxypropan-2-yl-(2,4-dimethyl-3-oxopent-4-enyl)-dimethylazanium?
The IUPAC name of 2-carboxypropan-2-yl-(2,4-dimethyl-3-oxopent-4-enyl)-dimethylazanium (CID 87120839) is 2-carboxypropan-2-yl-(2,4-dimethyl-3-oxopent-4-enyl)-dimethylazanium.
What is the SMILES notation for 2-carboxypropan-2-yl-(2,4-dimethyl-3-oxopent-4-enyl)-dimethylazanium?
The canonical SMILES for 2-carboxypropan-2-yl-(2,4-dimethyl-3-oxopent-4-enyl)-dimethylazanium is C=C(C)C(=O)C(C)C[N+](C)(C)C(C)(C)C(=O)O.
What is the InChIKey of 2-carboxypropan-2-yl-(2,4-dimethyl-3-oxopent-4-enyl)-dimethylazanium?
The InChIKey is XJHHZLZQDZFJET-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H23NO3/c1-9(2)11(15)10(3)8-14(6,7)13(4,5)12(16)17/h10H,1,8H2,2-7H3/p+1.
What are the key properties of 2-carboxypropan-2-yl-(2,4-dimethyl-3-oxopent-4-enyl)-dimethylazanium?
2-carboxypropan-2-yl-(2,4-dimethyl-3-oxopent-4-enyl)-dimethylazanium has a molecular weight of 242.34 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxypropan-2-yl-(2,4-dimethyl-3-oxopent-4-enyl)-dimethylazanium is sourced from PubChem (CID 87120839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).