5-methyl-4-pentyl-2,3,3-tri(propan-2-yl)oxaborole

C18H35BO — CID 24977398

IUPAC5-methyl-4-pentyl-2,3,3-tri(propan-2-yl)oxaborole
SMILESCCCCCC1=C(C)OB(C(C)C)C1(C(C)C)C(C)C
InChIInChI=1S/C18H35BO/c1-9-10-11-12-17-16(8)20-19(15(6)7)18(17,13(2)3)14(4)5/h13-15H,9-12H2,1-8H3
InChIKeyFWKBYFBNSQAHII-UHFFFAOYSA-N
MW278.29 g/mol
LogP6.32
Rot. Bonds7

About 5-methyl-4-pentyl-2,3,3-tri(propan-2-yl)oxaborole

5-methyl-4-pentyl-2,3,3-tri(propan-2-yl)oxaborole (PubChem CID 24977398) has the molecular formula C18H35BO and a molecular weight of 278.29 g/mol. Its IUPAC name is 5-methyl-4-pentyl-2,3,3-tri(propan-2-yl)oxaborole.

Molecular Properties

Compound Name5-methyl-4-pentyl-2,3,3-tri(propan-2-yl)oxaborole
PubChem CID24977398
Molecular FormulaC18H35BO
Molecular Weight278.29 g/mol
Exact Mass278.28
IUPAC Name5-methyl-4-pentyl-2,3,3-tri(propan-2-yl)oxaborole
SMILESCCCCCC1=C(C)OB(C(C)C)C1(C(C)C)C(C)C
InChIInChI=1S/C18H35BO/c1-9-10-11-12-17-16(8)20-19(15(6)7)18(17,13(2)3)14(4)5/h13-15H,9-12H2,1-8H3
InChIKeyFWKBYFBNSQAHII-UHFFFAOYSA-N
XLogP6.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.29
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-methyl-4-pentyl-2,3,3-tri(propan-2-yl)oxaborole?
The IUPAC name of 5-methyl-4-pentyl-2,3,3-tri(propan-2-yl)oxaborole (CID 24977398) is 5-methyl-4-pentyl-2,3,3-tri(propan-2-yl)oxaborole.
What is the SMILES notation for 5-methyl-4-pentyl-2,3,3-tri(propan-2-yl)oxaborole?
The canonical SMILES for 5-methyl-4-pentyl-2,3,3-tri(propan-2-yl)oxaborole is CCCCCC1=C(C)OB(C(C)C)C1(C(C)C)C(C)C.
What is the InChIKey of 5-methyl-4-pentyl-2,3,3-tri(propan-2-yl)oxaborole?
The InChIKey is FWKBYFBNSQAHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35BO/c1-9-10-11-12-17-16(8)20-19(15(6)7)18(17,13(2)3)14(4)5/h13-15H,9-12H2,1-8H3.
What are the key properties of 5-methyl-4-pentyl-2,3,3-tri(propan-2-yl)oxaborole?
5-methyl-4-pentyl-2,3,3-tri(propan-2-yl)oxaborole has a molecular weight of 278.29 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-pentyl-2,3,3-tri(propan-2-yl)oxaborole is sourced from PubChem (CID 24977398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).