2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxopent-4-enoate

C10H17NO4 — CID 23191450

IUPAC2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxopent-4-enoate
SMILESC=CC(=O)C(C(=O)[O-])C(O)C[N+](C)(C)C
InChIInChI=1S/C10H17NO4/c1-5-7(12)9(10(14)15)8(13)6-11(2,3)4/h5,8-9,13H,1,6H2,2-4H3
InChIKeySGCRQRMKKWFOAD-UHFFFAOYSA-N
MW215.25 g/mol
LogP-1.83
Rot. Bonds6

About 2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxopent-4-enoate

2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxopent-4-enoate (PubChem CID 23191450) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxopent-4-enoate.

Molecular Properties

Compound Name2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxopent-4-enoate
PubChem CID23191450
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxopent-4-enoate
SMILESC=CC(=O)C(C(=O)[O-])C(O)C[N+](C)(C)C
InChIInChI=1S/C10H17NO4/c1-5-7(12)9(10(14)15)8(13)6-11(2,3)4/h5,8-9,13H,1,6H2,2-4H3
InChIKeySGCRQRMKKWFOAD-UHFFFAOYSA-N
XLogP-1.83
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 5-1.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

(E)-2,7-bis[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3,6-dioxooct-4-enedioate
CID 140897773
(2,3-dihydroxy-4-oxohex-5-enyl)-trimethylazanium
CID 88740584
2-(2-bromoacetyl)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 19027706
2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-methyl-3-oxohexanoate
CID 22235187
2,3-dihydroxy-4-(trimethylazaniumyl)butanoate
CID 74335503
trimethyl-(3-oxo-2-prop-2-enoyloxypent-4-enyl)azanium chloride
CID 174666156
2-hydroxypropyl(trimethyl)azanium;prop-2-enamide;chloride
CID 160609896
diethyl-(2-hydroxy-3-oxopent-4-enyl)-methylazanium
CID 88595815
[(2R,3R,5S)-3-carboxy-2-hydroxy-5-methyl-4-oxoheptyl]-trimethylazanium
CID 124825802
dipotassium;(2S)-2-aminobutanedioate;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 131716200
(2-hydroxy-3-prop-2-enoylperoxypropyl)-trimethylazanium chloride
CID 172827450
(3-carboxy-4-cyclopropyl-2-hydroxy-4-oxobutyl)-trimethylazanium
CID 90471706

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxopent-4-enoate?
The IUPAC name of 2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxopent-4-enoate (CID 23191450) is 2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxopent-4-enoate.
What is the SMILES notation for 2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxopent-4-enoate?
The canonical SMILES for 2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxopent-4-enoate is C=CC(=O)C(C(=O)[O-])C(O)C[N+](C)(C)C.
What is the InChIKey of 2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxopent-4-enoate?
The InChIKey is SGCRQRMKKWFOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-5-7(12)9(10(14)15)8(13)6-11(2,3)4/h5,8-9,13H,1,6H2,2-4H3.
What are the key properties of 2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxopent-4-enoate?
2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxopent-4-enoate has a molecular weight of 215.25 g/mol, XLogP of -1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxopent-4-enoate is sourced from PubChem (CID 23191450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).