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

C19H31BO2 — CID 57394766

IUPAC2-(4-heptylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C19H31BO2/c1-6-7-8-9-10-11-16-12-14-17(15-13-16)20-21-18(2,3)19(4,5)22-20/h12-15H,6-11H2,1-5H3
InChIKeyUBPUCMMVBXVCCT-UHFFFAOYSA-N
MW302.27 g/mol
LogP4.50
Rot. Bonds7

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

2-(4-heptylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 57394766) has the molecular formula C19H31BO2 and a molecular weight of 302.27 g/mol. Its IUPAC name is 2-(4-heptylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4-heptylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID57394766
Molecular FormulaC19H31BO2
Molecular Weight302.27 g/mol
Exact Mass302.24
IUPAC Name2-(4-heptylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C19H31BO2/c1-6-7-8-9-10-11-16-12-14-17(15-13-16)20-21-18(2,3)19(4,5)22-20/h12-15H,6-11H2,1-5H3
InChIKeyUBPUCMMVBXVCCT-UHFFFAOYSA-N
XLogP4.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 54.50
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 2-(4-heptylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(4-heptylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 57394766) is 2-(4-heptylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4-heptylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4-heptylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 2-(4-heptylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is UBPUCMMVBXVCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BO2/c1-6-7-8-9-10-11-16-12-14-17(15-13-16)20-21-18(2,3)19(4,5)22-20/h12-15H,6-11H2,1-5H3.
What are the key properties of 2-(4-heptylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(4-heptylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 302.27 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-heptylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 57394766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).