2-(1,1-dideuterioprop-2-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C9H17BO2 — CID 139262017

IUPAC2-(1,1-dideuterioprop-2-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[2H]C([2H])(C=C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C9H17BO2/c1-6-7-10-11-8(2,3)9(4,5)12-10/h6H,1,7H2,2-5H3/i7D2
InChIKeyYMHIEPNFCBNQQU-RJSZUWSASA-N
MW170.06 g/mol
LogP2.26
Rot. Bonds2

About 2-(1,1-dideuterioprop-2-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(1,1-dideuterioprop-2-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 139262017) has the molecular formula C9H17BO2 and a molecular weight of 170.06 g/mol. Its IUPAC name is 2-(1,1-dideuterioprop-2-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(1,1-dideuterioprop-2-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID139262017
Molecular FormulaC9H17BO2
Molecular Weight170.06 g/mol
Exact Mass170.14
IUPAC Name2-(1,1-dideuterioprop-2-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[2H]C([2H])(C=C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C9H17BO2/c1-6-7-10-11-8(2,3)9(4,5)12-10/h6H,1,7H2,2-5H3/i7D2
InChIKeyYMHIEPNFCBNQQU-RJSZUWSASA-N
XLogP2.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.06
LogP ≤ 52.26
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dideuterioprop-2-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(1,1-dideuterioprop-2-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 139262017) is 2-(1,1-dideuterioprop-2-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(1,1-dideuterioprop-2-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(1,1-dideuterioprop-2-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is [2H]C([2H])(C=C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-(1,1-dideuterioprop-2-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is YMHIEPNFCBNQQU-RJSZUWSASA-N. The full InChI is InChI=1S/C9H17BO2/c1-6-7-10-11-8(2,3)9(4,5)12-10/h6H,1,7H2,2-5H3/i7D2.
What are the key properties of 2-(1,1-dideuterioprop-2-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(1,1-dideuterioprop-2-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 170.06 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dideuterioprop-2-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 139262017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).