4,4,5,5-tetramethyl-2-[(E)-2-(1-methylcyclobutyl)ethenyl]-1,3,2-dioxaborolane

C13H23BO2 — CID 165471488

IUPAC4,4,5,5-tetramethyl-2-[(E)-2-(1-methylcyclobutyl)ethenyl]-1,3,2-dioxaborolane
SMILESCC1(/C=C/B2OC(C)(C)C(C)(C)O2)CCC1
InChIInChI=1S/C13H23BO2/c1-11(2)12(3,4)16-14(15-11)10-9-13(5)7-6-8-13/h9-10H,6-8H2,1-5H3/b10-9+
InChIKeyMNNGEQBLHDVCMI-MDZDMXLPSA-N
MW222.14 g/mol
LogP3.36
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-[(E)-2-(1-methylcyclobutyl)ethenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(E)-2-(1-methylcyclobutyl)ethenyl]-1,3,2-dioxaborolane (PubChem CID 165471488) has the molecular formula C13H23BO2 and a molecular weight of 222.14 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(E)-2-(1-methylcyclobutyl)ethenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(E)-2-(1-methylcyclobutyl)ethenyl]-1,3,2-dioxaborolane
PubChem CID165471488
Molecular FormulaC13H23BO2
Molecular Weight222.14 g/mol
Exact Mass222.18
IUPAC Name4,4,5,5-tetramethyl-2-[(E)-2-(1-methylcyclobutyl)ethenyl]-1,3,2-dioxaborolane
SMILESCC1(/C=C/B2OC(C)(C)C(C)(C)O2)CCC1
InChIInChI=1S/C13H23BO2/c1-11(2)12(3,4)16-14(15-11)10-9-13(5)7-6-8-13/h9-10H,6-8H2,1-5H3/b10-9+
InChIKeyMNNGEQBLHDVCMI-MDZDMXLPSA-N
XLogP3.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.14
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(E)-2-(1-methylcyclobutyl)ethenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(E)-2-(1-methylcyclobutyl)ethenyl]-1,3,2-dioxaborolane (CID 165471488) is 4,4,5,5-tetramethyl-2-[(E)-2-(1-methylcyclobutyl)ethenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(E)-2-(1-methylcyclobutyl)ethenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(E)-2-(1-methylcyclobutyl)ethenyl]-1,3,2-dioxaborolane is CC1(/C=C/B2OC(C)(C)C(C)(C)O2)CCC1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(E)-2-(1-methylcyclobutyl)ethenyl]-1,3,2-dioxaborolane?
The InChIKey is MNNGEQBLHDVCMI-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H23BO2/c1-11(2)12(3,4)16-14(15-11)10-9-13(5)7-6-8-13/h9-10H,6-8H2,1-5H3/b10-9+.
What are the key properties of 4,4,5,5-tetramethyl-2-[(E)-2-(1-methylcyclobutyl)ethenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(E)-2-(1-methylcyclobutyl)ethenyl]-1,3,2-dioxaborolane has a molecular weight of 222.14 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(E)-2-(1-methylcyclobutyl)ethenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 165471488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).