2-but-3-en-2-yloxyacetic acid

C6H10O3 — CID 12648842

IUPAC2-but-3-en-2-yloxyacetic acid
SMILESC=CC(C)OCC(=O)O
InChIInChI=1S/C6H10O3/c1-3-5(2)9-4-6(7)8/h3,5H,1,4H2,2H3,(H,7,8)
InChIKeyRBJHSDSNCPJRER-UHFFFAOYSA-N
MW130.14 g/mol
LogP0.66
Rot. Bonds4

About 2-but-3-en-2-yloxyacetic acid

2-but-3-en-2-yloxyacetic acid (PubChem CID 12648842) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is 2-but-3-en-2-yloxyacetic acid.

Molecular Properties

Compound Name2-but-3-en-2-yloxyacetic acid
PubChem CID12648842
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name2-but-3-en-2-yloxyacetic acid
SMILESC=CC(C)OCC(=O)O
InChIInChI=1S/C6H10O3/c1-3-5(2)9-4-6(7)8/h3,5H,1,4H2,2H3,(H,7,8)
InChIKeyRBJHSDSNCPJRER-UHFFFAOYSA-N
XLogP0.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-en-2-yloxyacetic acid?
The IUPAC name of 2-but-3-en-2-yloxyacetic acid (CID 12648842) is 2-but-3-en-2-yloxyacetic acid.
What is the SMILES notation for 2-but-3-en-2-yloxyacetic acid?
The canonical SMILES for 2-but-3-en-2-yloxyacetic acid is C=CC(C)OCC(=O)O.
What is the InChIKey of 2-but-3-en-2-yloxyacetic acid?
The InChIKey is RBJHSDSNCPJRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-3-5(2)9-4-6(7)8/h3,5H,1,4H2,2H3,(H,7,8).
What are the key properties of 2-but-3-en-2-yloxyacetic acid?
2-but-3-en-2-yloxyacetic acid has a molecular weight of 130.14 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-en-2-yloxyacetic acid is sourced from PubChem (CID 12648842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).