4,4,5,5-tetramethyl-2-[4-(5-methyl-3,4-dihydro-2H-pyran-6-yl)but-1-en-2-yl]-1,3,2-dioxaborolane

C16H27BO3 — CID 89094625

IUPAC4,4,5,5-tetramethyl-2-[4-(5-methyl-3,4-dihydro-2H-pyran-6-yl)but-1-en-2-yl]-1,3,2-dioxaborolane
SMILESC=C(CCC1=C(C)CCCO1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H27BO3/c1-12-8-7-11-18-14(12)10-9-13(2)17-19-15(3,4)16(5,6)20-17/h2,7-11H2,1,3-6H3
InChIKeyHZPIVYYJHRBNSL-UHFFFAOYSA-N
MW278.20 g/mol
LogP4.04
Rot. Bonds4

About 4,4,5,5-tetramethyl-2-[4-(5-methyl-3,4-dihydro-2H-pyran-6-yl)but-1-en-2-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-(5-methyl-3,4-dihydro-2H-pyran-6-yl)but-1-en-2-yl]-1,3,2-dioxaborolane (PubChem CID 89094625) has the molecular formula C16H27BO3 and a molecular weight of 278.20 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-(5-methyl-3,4-dihydro-2H-pyran-6-yl)but-1-en-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-(5-methyl-3,4-dihydro-2H-pyran-6-yl)but-1-en-2-yl]-1,3,2-dioxaborolane
PubChem CID89094625
Molecular FormulaC16H27BO3
Molecular Weight278.20 g/mol
Exact Mass278.21
IUPAC Name4,4,5,5-tetramethyl-2-[4-(5-methyl-3,4-dihydro-2H-pyran-6-yl)but-1-en-2-yl]-1,3,2-dioxaborolane
SMILESC=C(CCC1=C(C)CCCO1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H27BO3/c1-12-8-7-11-18-14(12)10-9-13(2)17-19-15(3,4)16(5,6)20-17/h2,7-11H2,1,3-6H3
InChIKeyHZPIVYYJHRBNSL-UHFFFAOYSA-N
XLogP4.04
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-(5-methyl-3,4-dihydro-2H-pyran-6-yl)but-1-en-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-(5-methyl-3,4-dihydro-2H-pyran-6-yl)but-1-en-2-yl]-1,3,2-dioxaborolane (CID 89094625) is 4,4,5,5-tetramethyl-2-[4-(5-methyl-3,4-dihydro-2H-pyran-6-yl)but-1-en-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-(5-methyl-3,4-dihydro-2H-pyran-6-yl)but-1-en-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-(5-methyl-3,4-dihydro-2H-pyran-6-yl)but-1-en-2-yl]-1,3,2-dioxaborolane is C=C(CCC1=C(C)CCCO1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-(5-methyl-3,4-dihydro-2H-pyran-6-yl)but-1-en-2-yl]-1,3,2-dioxaborolane?
The InChIKey is HZPIVYYJHRBNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BO3/c1-12-8-7-11-18-14(12)10-9-13(2)17-19-15(3,4)16(5,6)20-17/h2,7-11H2,1,3-6H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-(5-methyl-3,4-dihydro-2H-pyran-6-yl)but-1-en-2-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-(5-methyl-3,4-dihydro-2H-pyran-6-yl)but-1-en-2-yl]-1,3,2-dioxaborolane has a molecular weight of 278.20 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[4-(5-methyl-3,4-dihydro-2H-pyran-6-yl)but-1-en-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 89094625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).