2-(3-but-3-enoxyazetidin-3-yl)acetic acid

C9H15NO3 — CID 107140799

IUPAC2-(3-but-3-enoxyazetidin-3-yl)acetic acid
SMILESC=CCCOC1(CC(=O)O)CNC1
InChIInChI=1S/C9H15NO3/c1-2-3-4-13-9(5-8(11)12)6-10-7-9/h2,10H,1,3-7H2,(H,11,12)
InChIKeyIZTAVHPRVCWHLM-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.40
Rot. Bonds6

About 2-(3-but-3-enoxyazetidin-3-yl)acetic acid

2-(3-but-3-enoxyazetidin-3-yl)acetic acid (PubChem CID 107140799) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2-(3-but-3-enoxyazetidin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(3-but-3-enoxyazetidin-3-yl)acetic acid
PubChem CID107140799
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2-(3-but-3-enoxyazetidin-3-yl)acetic acid
SMILESC=CCCOC1(CC(=O)O)CNC1
InChIInChI=1S/C9H15NO3/c1-2-3-4-13-9(5-8(11)12)6-10-7-9/h2,10H,1,3-7H2,(H,11,12)
InChIKeyIZTAVHPRVCWHLM-UHFFFAOYSA-N
XLogP0.40
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-but-3-enoxyazetidin-3-yl)acetic acid?
The IUPAC name of 2-(3-but-3-enoxyazetidin-3-yl)acetic acid (CID 107140799) is 2-(3-but-3-enoxyazetidin-3-yl)acetic acid.
What is the SMILES notation for 2-(3-but-3-enoxyazetidin-3-yl)acetic acid?
The canonical SMILES for 2-(3-but-3-enoxyazetidin-3-yl)acetic acid is C=CCCOC1(CC(=O)O)CNC1.
What is the InChIKey of 2-(3-but-3-enoxyazetidin-3-yl)acetic acid?
The InChIKey is IZTAVHPRVCWHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-2-3-4-13-9(5-8(11)12)6-10-7-9/h2,10H,1,3-7H2,(H,11,12).
What are the key properties of 2-(3-but-3-enoxyazetidin-3-yl)acetic acid?
2-(3-but-3-enoxyazetidin-3-yl)acetic acid has a molecular weight of 185.22 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-but-3-enoxyazetidin-3-yl)acetic acid is sourced from PubChem (CID 107140799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).