3,6-Dimethylborepan-1-yl

C8H16B — CID 13087088

IUPAC—
SMILESCC1C[B]CC(C)CC1
InChIInChI=1S/C8H16B/c1-7-3-4-8(2)6-9-5-7/h7-8H,3-6H2,1-2H3
InChIKeyJCWYTVRJACOCAM-UHFFFAOYSA-N
MW123.03 g/mol
LogP2.59
Rot. Bonds

About 3,6-Dimethylborepan-1-yl

3,6-Dimethylborepan-1-yl (PubChem CID 13087088) has the molecular formula C8H16B and a molecular weight of 123.03 g/mol.

Molecular Properties

Compound Name3,6-Dimethylborepan-1-yl
PubChem CID13087088
Molecular FormulaC8H16B
Molecular Weight123.03 g/mol
Exact Mass123.13
IUPAC Name—
SMILESCC1C[B]CC(C)CC1
InChIInChI=1S/C8H16B/c1-7-3-4-8(2)6-9-5-7/h7-8H,3-6H2,1-2H3
InChIKeyJCWYTVRJACOCAM-UHFFFAOYSA-N
XLogP2.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.03
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;methylcyclopropane
CID 158329065
bis(1,4-dimethylcyclohexane);methane
CID 161326462
ethane;methane;methylcyclopropane
CID 159551011
(3R)-1,3-dimethylcyclopentane
CID 13119651
1,4-dimethylcyclohexane;methanol
CID 70358527
1,3,6,8-tetramethylcyclodecane
CID 162455053
1,4-dimethylcyclohexane;ethane;sulfane
CID 142040311
tris(1,4-dimethylcyclohexane);methane;yttrium
CID 165073168
cyclobutane;ethane;methylcyclopropane
CID 143875535
tetrakis(1,4-dimethylcyclohexane);methane;molecular hydrogen
CID 160864488
2,2-dimethylpropane;methane;methylcyclopropane
CID 161488522
tetrakis(1,4-dimethylcyclohexane);methane;hydrofluoride;hydroiodide
CID 160985954

Frequently Asked Questions

What is the IUPAC name of 3,6-Dimethylborepan-1-yl?
The IUPAC name of 3,6-Dimethylborepan-1-yl (CID 13087088) is not available.
What is the SMILES notation for 3,6-Dimethylborepan-1-yl?
The canonical SMILES for 3,6-Dimethylborepan-1-yl is CC1C[B]CC(C)CC1.
What is the InChIKey of 3,6-Dimethylborepan-1-yl?
The InChIKey is JCWYTVRJACOCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16B/c1-7-3-4-8(2)6-9-5-7/h7-8H,3-6H2,1-2H3.
What are the key properties of 3,6-Dimethylborepan-1-yl?
3,6-Dimethylborepan-1-yl has a molecular weight of 123.03 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-Dimethylborepan-1-yl is sourced from PubChem (CID 13087088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).