5-[2-hydroxyethyl(methyl)amino]-2-methylpent-2-enoic acid

C9H17NO3 — CID 57297899

IUPAC5-[2-hydroxyethyl(methyl)amino]-2-methylpent-2-enoic acid
SMILESCC(=CCCN(C)CCO)C(=O)O
InChIInChI=1S/C9H17NO3/c1-8(9(12)13)4-3-5-10(2)6-7-11/h4,11H,3,5-7H2,1-2H3,(H,12,13)
InChIKeyZICYFPVEUCMGKV-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.33
Rot. Bonds6

About 5-[2-hydroxyethyl(methyl)amino]-2-methylpent-2-enoic acid

5-[2-hydroxyethyl(methyl)amino]-2-methylpent-2-enoic acid (PubChem CID 57297899) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 5-[2-hydroxyethyl(methyl)amino]-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name5-[2-hydroxyethyl(methyl)amino]-2-methylpent-2-enoic acid
PubChem CID57297899
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name5-[2-hydroxyethyl(methyl)amino]-2-methylpent-2-enoic acid
SMILESCC(=CCCN(C)CCO)C(=O)O
InChIInChI=1S/C9H17NO3/c1-8(9(12)13)4-3-5-10(2)6-7-11/h4,11H,3,5-7H2,1-2H3,(H,12,13)
InChIKeyZICYFPVEUCMGKV-UHFFFAOYSA-N
XLogP0.33
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxyethyl(methyl)amino]-2-methylpent-2-enoic acid?
The IUPAC name of 5-[2-hydroxyethyl(methyl)amino]-2-methylpent-2-enoic acid (CID 57297899) is 5-[2-hydroxyethyl(methyl)amino]-2-methylpent-2-enoic acid.
What is the SMILES notation for 5-[2-hydroxyethyl(methyl)amino]-2-methylpent-2-enoic acid?
The canonical SMILES for 5-[2-hydroxyethyl(methyl)amino]-2-methylpent-2-enoic acid is CC(=CCCN(C)CCO)C(=O)O.
What is the InChIKey of 5-[2-hydroxyethyl(methyl)amino]-2-methylpent-2-enoic acid?
The InChIKey is ZICYFPVEUCMGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-8(9(12)13)4-3-5-10(2)6-7-11/h4,11H,3,5-7H2,1-2H3,(H,12,13).
What are the key properties of 5-[2-hydroxyethyl(methyl)amino]-2-methylpent-2-enoic acid?
5-[2-hydroxyethyl(methyl)amino]-2-methylpent-2-enoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxyethyl(methyl)amino]-2-methylpent-2-enoic acid is sourced from PubChem (CID 57297899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).