boric acid;1-cyclohexyl-2,3-dimethylbutane-2,3-diol

C12H27BO5 — CID 159822068

IUPACboric acid;1-cyclohexyl-2,3-dimethylbutane-2,3-diol
SMILESCC(C)(O)C(C)(O)CC1CCCCC1.OB(O)O
InChIInChI=1S/C12H24O2.BH3O3/c1-11(2,13)12(3,14)9-10-7-5-4-6-8-10;2-1(3)4/h10,13-14H,4-9H2,1-3H3;2-4H
InChIKeyNMJBWWWMKXXFRA-UHFFFAOYSA-N
MW262.15 g/mol
LogP0.43
Rot. Bonds3

About boric acid;1-cyclohexyl-2,3-dimethylbutane-2,3-diol

boric acid;1-cyclohexyl-2,3-dimethylbutane-2,3-diol (PubChem CID 159822068) has the molecular formula C12H27BO5 and a molecular weight of 262.15 g/mol. Its IUPAC name is boric acid;1-cyclohexyl-2,3-dimethylbutane-2,3-diol.

Molecular Properties

Compound Nameboric acid;1-cyclohexyl-2,3-dimethylbutane-2,3-diol
PubChem CID159822068
Molecular FormulaC12H27BO5
Molecular Weight262.15 g/mol
Exact Mass262.20
IUPAC Nameboric acid;1-cyclohexyl-2,3-dimethylbutane-2,3-diol
SMILESCC(C)(O)C(C)(O)CC1CCCCC1.OB(O)O
InChIInChI=1S/C12H24O2.BH3O3/c1-11(2,13)12(3,14)9-10-7-5-4-6-8-10;2-1(3)4/h10,13-14H,4-9H2,1-3H3;2-4H
InChIKeyNMJBWWWMKXXFRA-UHFFFAOYSA-N
XLogP0.43
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.15
LogP ≤ 50.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 85531
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CID 20443431
4-Cyclohexyl-2-methylpentan-2-ol
CID 67400066
1-Hydroxy-alpha,alpha-dimethylcyclohexanemethanol
CID 13319257
Isopropyl cyclohexyl propanol
CID 60921357
1-Octyl pinacol
CID 90439859
Cyclohexyl pinacol
CID 135391283
1-(2'-s-Octyl)cyclohexanol
CID 12721355
(2R)-2-cyclohexylpropane-1,2-diol
CID 15564978
1,2-Dimethylcyclododecane-1,2-diol
CID 85847731
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CID 129648296

Frequently Asked Questions

What is the IUPAC name of boric acid;1-cyclohexyl-2,3-dimethylbutane-2,3-diol?
The IUPAC name of boric acid;1-cyclohexyl-2,3-dimethylbutane-2,3-diol (CID 159822068) is boric acid;1-cyclohexyl-2,3-dimethylbutane-2,3-diol.
What is the SMILES notation for boric acid;1-cyclohexyl-2,3-dimethylbutane-2,3-diol?
The canonical SMILES for boric acid;1-cyclohexyl-2,3-dimethylbutane-2,3-diol is CC(C)(O)C(C)(O)CC1CCCCC1.OB(O)O.
What is the InChIKey of boric acid;1-cyclohexyl-2,3-dimethylbutane-2,3-diol?
The InChIKey is NMJBWWWMKXXFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.BH3O3/c1-11(2,13)12(3,14)9-10-7-5-4-6-8-10;2-1(3)4/h10,13-14H,4-9H2,1-3H3;2-4H.
What are the key properties of boric acid;1-cyclohexyl-2,3-dimethylbutane-2,3-diol?
boric acid;1-cyclohexyl-2,3-dimethylbutane-2,3-diol has a molecular weight of 262.15 g/mol, XLogP of 0.43, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;1-cyclohexyl-2,3-dimethylbutane-2,3-diol is sourced from PubChem (CID 159822068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).