4,4,5,5-tetramethyl-2-(3-pentylphenyl)-1,3,2-dioxaborolane

C17H27BO2 — CID 57403489

IUPAC4,4,5,5-tetramethyl-2-(3-pentylphenyl)-1,3,2-dioxaborolane
SMILESCCCCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H27BO2/c1-6-7-8-10-14-11-9-12-15(13-14)18-19-16(2,3)17(4,5)20-18/h9,11-13H,6-8,10H2,1-5H3
InChIKeyANOKHFHSDKTWHA-UHFFFAOYSA-N
MW274.21 g/mol
LogP3.72
Rot. Bonds5

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

4,4,5,5-tetramethyl-2-(3-pentylphenyl)-1,3,2-dioxaborolane (PubChem CID 57403489) has the molecular formula C17H27BO2 and a molecular weight of 274.21 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(3-pentylphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(3-pentylphenyl)-1,3,2-dioxaborolane
PubChem CID57403489
Molecular FormulaC17H27BO2
Molecular Weight274.21 g/mol
Exact Mass274.21
IUPAC Name4,4,5,5-tetramethyl-2-(3-pentylphenyl)-1,3,2-dioxaborolane
SMILESCCCCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H27BO2/c1-6-7-8-10-14-11-9-12-15(13-14)18-19-16(2,3)17(4,5)20-18/h9,11-13H,6-8,10H2,1-5H3
InChIKeyANOKHFHSDKTWHA-UHFFFAOYSA-N
XLogP3.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 53.72
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'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(3-pentylphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(3-pentylphenyl)-1,3,2-dioxaborolane (CID 57403489) is 4,4,5,5-tetramethyl-2-(3-pentylphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(3-pentylphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(3-pentylphenyl)-1,3,2-dioxaborolane is CCCCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(3-pentylphenyl)-1,3,2-dioxaborolane?
The InChIKey is ANOKHFHSDKTWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BO2/c1-6-7-8-10-14-11-9-12-15(13-14)18-19-16(2,3)17(4,5)20-18/h9,11-13H,6-8,10H2,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(3-pentylphenyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(3-pentylphenyl)-1,3,2-dioxaborolane has a molecular weight of 274.21 g/mol, XLogP of 3.72, 5 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-(3-pentylphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 57403489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).