2-[6-(9-borabicyclo[3.3.1]nonan-9-yl)hexyl]-2-hexyl-1,3-dioxolane

C23H43BO2 — CID 11002954

IUPAC2-[6-(9-borabicyclo[3.3.1]nonan-9-yl)hexyl]-2-hexyl-1,3-dioxolane
SMILESCCCCCCC1(CCCCCCB2C3CCCC2CCC3)OCCO1
InChIInChI=1S/C23H43BO2/c1-2-3-4-7-16-23(25-19-20-26-23)17-8-5-6-9-18-24-21-12-10-13-22(24)15-11-14-21/h21-22H,2-20H2,1H3
InChIKeyGYQWGVIPHPJKIX-UHFFFAOYSA-N
MW362.41 g/mol
LogP7.25
Rot. Bonds12

About 2-[6-(9-borabicyclo[3.3.1]nonan-9-yl)hexyl]-2-hexyl-1,3-dioxolane

2-[6-(9-borabicyclo[3.3.1]nonan-9-yl)hexyl]-2-hexyl-1,3-dioxolane (PubChem CID 11002954) has the molecular formula C23H43BO2 and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-[6-(9-borabicyclo[3.3.1]nonan-9-yl)hexyl]-2-hexyl-1,3-dioxolane.

Molecular Properties

Compound Name2-[6-(9-borabicyclo[3.3.1]nonan-9-yl)hexyl]-2-hexyl-1,3-dioxolane
PubChem CID11002954
Molecular FormulaC23H43BO2
Molecular Weight362.41 g/mol
Exact Mass362.34
IUPAC Name2-[6-(9-borabicyclo[3.3.1]nonan-9-yl)hexyl]-2-hexyl-1,3-dioxolane
SMILESCCCCCCC1(CCCCCCB2C3CCCC2CCC3)OCCO1
InChIInChI=1S/C23H43BO2/c1-2-3-4-7-16-23(25-19-20-26-23)17-8-5-6-9-18-24-21-12-10-13-22(24)15-11-14-21/h21-22H,2-20H2,1H3
InChIKeyGYQWGVIPHPJKIX-UHFFFAOYSA-N
XLogP7.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.41
LogP ≤ 57.25
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'}

Analyze 2-[6-(9-borabicyclo[3.3.1]nonan-9-yl)hexyl]-2-hexyl-1,3-dioxolane with MolForge

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Related Compounds

2-heptyl-2-octyl-1,3-dioxolane
CID 89440490
2-dodecyl-2-heptyl-1,3-dioxolane
CID 89440443
2-dodecyl-2-heptyl-1,3-dioxane
CID 89440122
ethane;2-heptyl-2-propyl-1,3-dioxolane
CID 144819660
9-[10-(9-borabicyclo[3.3.1]nonan-9-yl)decyl]-9-borabicyclo[3.3.1]nonane
CID 578804
2-heptyl-2-propyl-1,3-dioxane
CID 89440265
2-dodecyl-2-ethyl-1,3-dioxolane
CID 89440432
2-(2-cyclopentylethyl)-2-heptyl-1,3-dioxane
CID 143254980
7-(2-decyl-1,3-dioxolan-2-yl)heptan-1-ol
CID 10359175
2-heptadec-8-enyl-2-heptyl-1,3-dioxolane
CID 72578433
1-(2-nonyl-1,3-dioxolan-2-yl)propan-2-one
CID 21301805
2-hexyl-2-oct-7-ynyl-1,3-dioxolane
CID 71517735

Frequently Asked Questions

What is the IUPAC name of 2-[6-(9-borabicyclo[3.3.1]nonan-9-yl)hexyl]-2-hexyl-1,3-dioxolane?
The IUPAC name of 2-[6-(9-borabicyclo[3.3.1]nonan-9-yl)hexyl]-2-hexyl-1,3-dioxolane (CID 11002954) is 2-[6-(9-borabicyclo[3.3.1]nonan-9-yl)hexyl]-2-hexyl-1,3-dioxolane.
What is the SMILES notation for 2-[6-(9-borabicyclo[3.3.1]nonan-9-yl)hexyl]-2-hexyl-1,3-dioxolane?
The canonical SMILES for 2-[6-(9-borabicyclo[3.3.1]nonan-9-yl)hexyl]-2-hexyl-1,3-dioxolane is CCCCCCC1(CCCCCCB2C3CCCC2CCC3)OCCO1.
What is the InChIKey of 2-[6-(9-borabicyclo[3.3.1]nonan-9-yl)hexyl]-2-hexyl-1,3-dioxolane?
The InChIKey is GYQWGVIPHPJKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43BO2/c1-2-3-4-7-16-23(25-19-20-26-23)17-8-5-6-9-18-24-21-12-10-13-22(24)15-11-14-21/h21-22H,2-20H2,1H3.
What are the key properties of 2-[6-(9-borabicyclo[3.3.1]nonan-9-yl)hexyl]-2-hexyl-1,3-dioxolane?
2-[6-(9-borabicyclo[3.3.1]nonan-9-yl)hexyl]-2-hexyl-1,3-dioxolane has a molecular weight of 362.41 g/mol, XLogP of 7.25, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(9-borabicyclo[3.3.1]nonan-9-yl)hexyl]-2-hexyl-1,3-dioxolane is sourced from PubChem (CID 11002954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).