(3-carboxy-2-hydroxypropyl)-trimethylazanium;4-hydroxy-4-oxobut-2-enoate

C11H19NO7 — CID 75110711

IUPAC(3-carboxy-2-hydroxypropyl)-trimethylazanium;4-hydroxy-4-oxobut-2-enoate
SMILESC[N+](C)(C)CC(O)CC(=O)O.O=C([O-])C=CC(=O)O
InChIInChI=1S/C7H15NO3.C4H4O4/c1-8(2,3)5-6(9)4-7(10)11;5-3(6)1-2-4(7)8/h6,9H,4-5H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyHNSUOMBUJRUZHJ-UHFFFAOYSA-N
MW277.27 g/mol
LogP-2.09
Rot. Bonds6

About (3-carboxy-2-hydroxypropyl)-trimethylazanium;4-hydroxy-4-oxobut-2-enoate

(3-carboxy-2-hydroxypropyl)-trimethylazanium;4-hydroxy-4-oxobut-2-enoate (PubChem CID 75110711) has the molecular formula C11H19NO7 and a molecular weight of 277.27 g/mol. Its IUPAC name is (3-carboxy-2-hydroxypropyl)-trimethylazanium;4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name(3-carboxy-2-hydroxypropyl)-trimethylazanium;4-hydroxy-4-oxobut-2-enoate
PubChem CID75110711
Molecular FormulaC11H19NO7
Molecular Weight277.27 g/mol
Exact Mass277.12
IUPAC Name(3-carboxy-2-hydroxypropyl)-trimethylazanium;4-hydroxy-4-oxobut-2-enoate
SMILESC[N+](C)(C)CC(O)CC(=O)O.O=C([O-])C=CC(=O)O
InChIInChI=1S/C7H15NO3.C4H4O4/c1-8(2,3)5-6(9)4-7(10)11;5-3(6)1-2-4(7)8/h6,9H,4-5H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyHNSUOMBUJRUZHJ-UHFFFAOYSA-N
XLogP-2.09
TPSA134.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 5-2.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Launch Full Analysis

Related Compounds

(3-carboxy-2-hydroxypropyl)-trimethylazanium;3-carboxyprop-2-enyl(trimethyl)azanium
CID 87774567
[(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride
CID 163285440
ethyl(trimethyl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate
CID 87749446
3-hydroxy-4-(trimethylazaniumyl)butanoate;3-methylpentanedioic acid
CID 174950972
(3-carboxy-2-deuteriooxypropyl)-trimethylazanium
CID 175998575
butanoic acid;[(2S)-3-carboxy-2-hydroxypropyl]-trimethylazanium
CID 10131180
[(2S)-3-carboxy-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride
CID 162343685
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;(E)-but-2-enedioic acid
CID 10286492
(Z)-4-hydroxy-4-oxobut-2-enoate;tetraethylphosphanium
CID 88517646
azanium (E)-4-hydroxy-4-oxobut-2-enoate
CID 86747612
diazanium;but-2-enedioate;but-2-enedioic acid
CID 158249134
dodecyl(trimethyl)azanium;4-hydroxy-4-oxobut-2-enoate
CID 173303617

Frequently Asked Questions

What is the IUPAC name of (3-carboxy-2-hydroxypropyl)-trimethylazanium;4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of (3-carboxy-2-hydroxypropyl)-trimethylazanium;4-hydroxy-4-oxobut-2-enoate (CID 75110711) is (3-carboxy-2-hydroxypropyl)-trimethylazanium;4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for (3-carboxy-2-hydroxypropyl)-trimethylazanium;4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for (3-carboxy-2-hydroxypropyl)-trimethylazanium;4-hydroxy-4-oxobut-2-enoate is C[N+](C)(C)CC(O)CC(=O)O.O=C([O-])C=CC(=O)O.
What is the InChIKey of (3-carboxy-2-hydroxypropyl)-trimethylazanium;4-hydroxy-4-oxobut-2-enoate?
The InChIKey is HNSUOMBUJRUZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3.C4H4O4/c1-8(2,3)5-6(9)4-7(10)11;5-3(6)1-2-4(7)8/h6,9H,4-5H2,1-3H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of (3-carboxy-2-hydroxypropyl)-trimethylazanium;4-hydroxy-4-oxobut-2-enoate?
(3-carboxy-2-hydroxypropyl)-trimethylazanium;4-hydroxy-4-oxobut-2-enoate has a molecular weight of 277.27 g/mol, XLogP of -2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-2-hydroxypropyl)-trimethylazanium;4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 75110711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).