1,1,2-tricyclohexylbutoxyboronic acid

C22H41BO3 — CID 67766211

IUPAC1,1,2-tricyclohexylbutoxyboronic acid
SMILESCCC(C1CCCCC1)C(OB(O)O)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H41BO3/c1-2-21(18-12-6-3-7-13-18)22(26-23(24)25,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h18-21,24-25H,2-17H2,1H3
InChIKeyQMULXHGQXIHDGC-UHFFFAOYSA-N
MW364.38 g/mol
LogP5.48
Rot. Bonds7

About 1,1,2-tricyclohexylbutoxyboronic acid

1,1,2-tricyclohexylbutoxyboronic acid (PubChem CID 67766211) has the molecular formula C22H41BO3 and a molecular weight of 364.38 g/mol. Its IUPAC name is 1,1,2-tricyclohexylbutoxyboronic acid.

Molecular Properties

Compound Name1,1,2-tricyclohexylbutoxyboronic acid
PubChem CID67766211
Molecular FormulaC22H41BO3
Molecular Weight364.38 g/mol
Exact Mass364.31
IUPAC Name1,1,2-tricyclohexylbutoxyboronic acid
SMILESCCC(C1CCCCC1)C(OB(O)O)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H41BO3/c1-2-21(18-12-6-3-7-13-18)22(26-23(24)25,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h18-21,24-25H,2-17H2,1H3
InChIKeyQMULXHGQXIHDGC-UHFFFAOYSA-N
XLogP5.48
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.38
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl 2,3-dicyclohexyl-2-silylpentanoate
CID 173470117
silyl 2,3-dicyclopentyl-2-ethylpentanoate
CID 173470022
4,4-dimethylhexan-3-ylcyclohexane;methane
CID 170707005
3-cyclobutyl-2-methylpentan-2-amine
CID 137411422
(2S)-2-cyclooctylbutan-1-ol
CID 122210665
butan-2-ylcyclohexadecane
CID 123713671
[(3R)-3-methylpentan-2-yl]cyclopentane
CID 144516432
4-cyclohexylhexan-3-one
CID 121006778
1,1,2-tricyclohexyldodecylphosphane
CID 67839264
(1-cyclooctyl-1,1-dipropoxydecan-2-yl)cyclooctane
CID 152602584
silyl 2,3-dicyclohexyl-2-ethylbutanoate
CID 173470224
2-cyclohexyl-4-ethylhexan-2-ol
CID 114794849

Frequently Asked Questions

What is the IUPAC name of 1,1,2-tricyclohexylbutoxyboronic acid?
The IUPAC name of 1,1,2-tricyclohexylbutoxyboronic acid (CID 67766211) is 1,1,2-tricyclohexylbutoxyboronic acid.
What is the SMILES notation for 1,1,2-tricyclohexylbutoxyboronic acid?
The canonical SMILES for 1,1,2-tricyclohexylbutoxyboronic acid is CCC(C1CCCCC1)C(OB(O)O)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 1,1,2-tricyclohexylbutoxyboronic acid?
The InChIKey is QMULXHGQXIHDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41BO3/c1-2-21(18-12-6-3-7-13-18)22(26-23(24)25,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h18-21,24-25H,2-17H2,1H3.
What are the key properties of 1,1,2-tricyclohexylbutoxyboronic acid?
1,1,2-tricyclohexylbutoxyboronic acid has a molecular weight of 364.38 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-tricyclohexylbutoxyboronic acid is sourced from PubChem (CID 67766211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).