3-prop-2-enyldioxaborolane

C5H9BO2 — CID 172645922

IUPAC3-prop-2-enyldioxaborolane
SMILESC=CCB1CCOO1
InChIInChI=1S/C5H9BO2/c1-2-3-6-4-5-7-8-6/h2H,1,3-5H2
InChIKeyWVHKXIWKSZSDND-UHFFFAOYSA-N
MW111.94 g/mol
LogP1.13
Rot. Bonds2

About 3-prop-2-enyldioxaborolane

3-prop-2-enyldioxaborolane (PubChem CID 172645922) has the molecular formula C5H9BO2 and a molecular weight of 111.94 g/mol. Its IUPAC name is 3-prop-2-enyldioxaborolane.

Molecular Properties

Compound Name3-prop-2-enyldioxaborolane
PubChem CID172645922
Molecular FormulaC5H9BO2
Molecular Weight111.94 g/mol
Exact Mass112.07
IUPAC Name3-prop-2-enyldioxaborolane
SMILESC=CCB1CCOO1
InChIInChI=1S/C5H9BO2/c1-2-3-6-4-5-7-8-6/h2H,1,3-5H2
InChIKeyWVHKXIWKSZSDND-UHFFFAOYSA-N
XLogP1.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.94
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enyldioxaborolane?
The IUPAC name of 3-prop-2-enyldioxaborolane (CID 172645922) is 3-prop-2-enyldioxaborolane.
What is the SMILES notation for 3-prop-2-enyldioxaborolane?
The canonical SMILES for 3-prop-2-enyldioxaborolane is C=CCB1CCOO1.
What is the InChIKey of 3-prop-2-enyldioxaborolane?
The InChIKey is WVHKXIWKSZSDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BO2/c1-2-3-6-4-5-7-8-6/h2H,1,3-5H2.
What are the key properties of 3-prop-2-enyldioxaborolane?
3-prop-2-enyldioxaborolane has a molecular weight of 111.94 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyldioxaborolane is sourced from PubChem (CID 172645922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).