1-carboxyethyl-(1-hydroxyethyl)-methyl-prop-2-enylazanium

C9H18NO3+ — CID 175249819

IUPAC1-carboxyethyl-(1-hydroxyethyl)-methyl-prop-2-enylazanium
SMILESC=CC[N+](C)(C(C)O)C(C)C(=O)O
InChIInChI=1S/C9H17NO3/c1-5-6-10(4,8(3)11)7(2)9(12)13/h5,7-8,11H,1,6H2,2-4H3/p+1
InChIKeyUUCFPYDEIKGYLR-UHFFFAOYSA-O
MW188.25 g/mol
LogP0.43
Rot. Bonds5

About 1-carboxyethyl-(1-hydroxyethyl)-methyl-prop-2-enylazanium

1-carboxyethyl-(1-hydroxyethyl)-methyl-prop-2-enylazanium (PubChem CID 175249819) has the molecular formula C9H18NO3+ and a molecular weight of 188.25 g/mol. Its IUPAC name is 1-carboxyethyl-(1-hydroxyethyl)-methyl-prop-2-enylazanium.

Molecular Properties

Compound Name1-carboxyethyl-(1-hydroxyethyl)-methyl-prop-2-enylazanium
PubChem CID175249819
Molecular FormulaC9H18NO3+
Molecular Weight188.25 g/mol
Exact Mass188.13
IUPAC Name1-carboxyethyl-(1-hydroxyethyl)-methyl-prop-2-enylazanium
SMILESC=CC[N+](C)(C(C)O)C(C)C(=O)O
InChIInChI=1S/C9H17NO3/c1-5-6-10(4,8(3)11)7(2)9(12)13/h5,7-8,11H,1,6H2,2-4H3/p+1
InChIKeyUUCFPYDEIKGYLR-UHFFFAOYSA-O
XLogP0.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxyethyl-dimethyl-prop-2-enylazanium chloride
CID 21429944
carbonic acid;trimethyl(prop-2-enyl)azanium
CID 174635433
CID 123133976
CID 123133976
1-carboxyethyl-diethyl-methylazanium
CID 150043874
Calciumlactatepentahydrate
CID 87103201
2-hydroxypropanoic acid
CID 87075455
dimethyl-bis(prop-2-enyl)azanium;2,2-dimethylpropanoic acid
CID 87375261
diethyl-(1-hydroxyethyl)-prop-2-enylazanium chloride
CID 175037929
2-(1-hydroxyethyl)pent-4-enoic acid
CID 18940262
3-hydroxy-2-methylhex-5-enoic acid
CID 174792452
2-hydroxypropanoic acid;tetrahydrate
CID 141343914
CID 129137181
CID 129137181

Frequently Asked Questions

What is the IUPAC name of 1-carboxyethyl-(1-hydroxyethyl)-methyl-prop-2-enylazanium?
The IUPAC name of 1-carboxyethyl-(1-hydroxyethyl)-methyl-prop-2-enylazanium (CID 175249819) is 1-carboxyethyl-(1-hydroxyethyl)-methyl-prop-2-enylazanium.
What is the SMILES notation for 1-carboxyethyl-(1-hydroxyethyl)-methyl-prop-2-enylazanium?
The canonical SMILES for 1-carboxyethyl-(1-hydroxyethyl)-methyl-prop-2-enylazanium is C=CC[N+](C)(C(C)O)C(C)C(=O)O.
What is the InChIKey of 1-carboxyethyl-(1-hydroxyethyl)-methyl-prop-2-enylazanium?
The InChIKey is UUCFPYDEIKGYLR-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17NO3/c1-5-6-10(4,8(3)11)7(2)9(12)13/h5,7-8,11H,1,6H2,2-4H3/p+1.
What are the key properties of 1-carboxyethyl-(1-hydroxyethyl)-methyl-prop-2-enylazanium?
1-carboxyethyl-(1-hydroxyethyl)-methyl-prop-2-enylazanium has a molecular weight of 188.25 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxyethyl-(1-hydroxyethyl)-methyl-prop-2-enylazanium is sourced from PubChem (CID 175249819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).