4,4,5,5-tetramethyl-2-[(2E,4E)-undeca-2,4-dien-2-yl]-1,3,2-dioxaborolane

C17H31BO2 — CID 154719854

IUPAC4,4,5,5-tetramethyl-2-[(2E,4E)-undeca-2,4-dien-2-yl]-1,3,2-dioxaborolane
SMILESCCCCCC/C=C/C=C(/C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H31BO2/c1-7-8-9-10-11-12-13-14-15(2)18-19-16(3,4)17(5,6)20-18/h12-14H,7-11H2,1-6H3/b13-12+,15-14-
InChIKeySHBJHAFAPDEXKS-NQDQBVNISA-N
MW278.24 g/mol
LogP5.09
Rot. Bonds7

About 4,4,5,5-tetramethyl-2-[(2E,4E)-undeca-2,4-dien-2-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(2E,4E)-undeca-2,4-dien-2-yl]-1,3,2-dioxaborolane (PubChem CID 154719854) has the molecular formula C17H31BO2 and a molecular weight of 278.24 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(2E,4E)-undeca-2,4-dien-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(2E,4E)-undeca-2,4-dien-2-yl]-1,3,2-dioxaborolane
PubChem CID154719854
Molecular FormulaC17H31BO2
Molecular Weight278.24 g/mol
Exact Mass278.24
IUPAC Name4,4,5,5-tetramethyl-2-[(2E,4E)-undeca-2,4-dien-2-yl]-1,3,2-dioxaborolane
SMILESCCCCCC/C=C/C=C(/C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H31BO2/c1-7-8-9-10-11-12-13-14-15(2)18-19-16(3,4)17(5,6)20-18/h12-14H,7-11H2,1-6H3/b13-12+,15-14-
InChIKeySHBJHAFAPDEXKS-NQDQBVNISA-N
XLogP5.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.24
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(2E,4E)-undeca-2,4-dien-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(2E,4E)-undeca-2,4-dien-2-yl]-1,3,2-dioxaborolane (CID 154719854) is 4,4,5,5-tetramethyl-2-[(2E,4E)-undeca-2,4-dien-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(2E,4E)-undeca-2,4-dien-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(2E,4E)-undeca-2,4-dien-2-yl]-1,3,2-dioxaborolane is CCCCCC/C=C/C=C(/C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(2E,4E)-undeca-2,4-dien-2-yl]-1,3,2-dioxaborolane?
The InChIKey is SHBJHAFAPDEXKS-NQDQBVNISA-N. The full InChI is InChI=1S/C17H31BO2/c1-7-8-9-10-11-12-13-14-15(2)18-19-16(3,4)17(5,6)20-18/h12-14H,7-11H2,1-6H3/b13-12+,15-14-.
What are the key properties of 4,4,5,5-tetramethyl-2-[(2E,4E)-undeca-2,4-dien-2-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(2E,4E)-undeca-2,4-dien-2-yl]-1,3,2-dioxaborolane has a molecular weight of 278.24 g/mol, XLogP of 5.09, 7 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-[(2E,4E)-undeca-2,4-dien-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 154719854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).