4,4,5,5-tetramethyl-2-spiro[3.3]hept-2-en-2-yl-1,3,2-dioxaborolane

C13H21BO2 — CID 140846178

IUPAC4,4,5,5-tetramethyl-2-spiro[3.3]hept-2-en-2-yl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CC3(CCC3)C2)OC1(C)C
InChIInChI=1S/C13H21BO2/c1-11(2)12(3,4)16-14(15-11)10-8-13(9-10)6-5-7-13/h8H,5-7,9H2,1-4H3
InChIKeyCCIOQQUXWBMDKV-UHFFFAOYSA-N
MW220.12 g/mol
LogP3.12
Rot. Bonds1

About 4,4,5,5-tetramethyl-2-spiro[3.3]hept-2-en-2-yl-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-spiro[3.3]hept-2-en-2-yl-1,3,2-dioxaborolane (PubChem CID 140846178) has the molecular formula C13H21BO2 and a molecular weight of 220.12 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-spiro[3.3]hept-2-en-2-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-spiro[3.3]hept-2-en-2-yl-1,3,2-dioxaborolane
PubChem CID140846178
Molecular FormulaC13H21BO2
Molecular Weight220.12 g/mol
Exact Mass220.16
IUPAC Name4,4,5,5-tetramethyl-2-spiro[3.3]hept-2-en-2-yl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CC3(CCC3)C2)OC1(C)C
InChIInChI=1S/C13H21BO2/c1-11(2)12(3,4)16-14(15-11)10-8-13(9-10)6-5-7-13/h8H,5-7,9H2,1-4H3
InChIKeyCCIOQQUXWBMDKV-UHFFFAOYSA-N
XLogP3.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.12
LogP ≤ 53.12
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-spiro[3.3]hept-2-en-2-yl-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-spiro[3.3]hept-2-en-2-yl-1,3,2-dioxaborolane (CID 140846178) is 4,4,5,5-tetramethyl-2-spiro[3.3]hept-2-en-2-yl-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-spiro[3.3]hept-2-en-2-yl-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-spiro[3.3]hept-2-en-2-yl-1,3,2-dioxaborolane is CC1(C)OB(C2=CC3(CCC3)C2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-spiro[3.3]hept-2-en-2-yl-1,3,2-dioxaborolane?
The InChIKey is CCIOQQUXWBMDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BO2/c1-11(2)12(3,4)16-14(15-11)10-8-13(9-10)6-5-7-13/h8H,5-7,9H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-spiro[3.3]hept-2-en-2-yl-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-spiro[3.3]hept-2-en-2-yl-1,3,2-dioxaborolane has a molecular weight of 220.12 g/mol, XLogP of 3.12, 1 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-spiro[3.3]hept-2-en-2-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 140846178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).