2-hydroxydodecoxyboronic acid

C12H27BO4 — CID 54040398

IUPAC2-hydroxydodecoxyboronic acid
SMILESCCCCCCCCCCC(O)COB(O)O
InChIInChI=1S/C12H27BO4/c1-2-3-4-5-6-7-8-9-10-12(14)11-17-13(15)16/h12,14-16H,2-11H2,1H3
InChIKeyLLXGDTJBWMFQOK-UHFFFAOYSA-N
MW246.16 g/mol
LogP1.86
Rot. Bonds12

About 2-hydroxydodecoxyboronic acid

2-hydroxydodecoxyboronic acid (PubChem CID 54040398) has the molecular formula C12H27BO4 and a molecular weight of 246.16 g/mol. Its IUPAC name is 2-hydroxydodecoxyboronic acid.

Molecular Properties

Compound Name2-hydroxydodecoxyboronic acid
PubChem CID54040398
Molecular FormulaC12H27BO4
Molecular Weight246.16 g/mol
Exact Mass246.20
IUPAC Name2-hydroxydodecoxyboronic acid
SMILESCCCCCCCCCCC(O)COB(O)O
InChIInChI=1S/C12H27BO4/c1-2-3-4-5-6-7-8-9-10-12(14)11-17-13(15)16/h12,14-16H,2-11H2,1H3
InChIKeyLLXGDTJBWMFQOK-UHFFFAOYSA-N
XLogP1.86
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.16
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-hydroxydodecoxy)ethoxy]dodecan-2-ol
CID 11796902
nonacosane-7,20-diol
CID 174949468
(7R)-hexatriacontan-7-ol
CID 88529159
icosan-9-ol
CID 11983377
tetracosan-6-ol
CID 154265400
tetratetracontan-22-ol
CID 91434437
icosan-6-ol
CID 19931277
hexatriacontan-17-ol
CID 3020851
octacosan-10-ol
CID 22568705
1-octoxydecan-2-ol
CID 57119039
1-octadecoxyicosan-2-ol
CID 88758338
octadecane-8,11-diol
CID 101412726

Frequently Asked Questions

What is the IUPAC name of 2-hydroxydodecoxyboronic acid?
The IUPAC name of 2-hydroxydodecoxyboronic acid (CID 54040398) is 2-hydroxydodecoxyboronic acid.
What is the SMILES notation for 2-hydroxydodecoxyboronic acid?
The canonical SMILES for 2-hydroxydodecoxyboronic acid is CCCCCCCCCCC(O)COB(O)O.
What is the InChIKey of 2-hydroxydodecoxyboronic acid?
The InChIKey is LLXGDTJBWMFQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27BO4/c1-2-3-4-5-6-7-8-9-10-12(14)11-17-13(15)16/h12,14-16H,2-11H2,1H3.
What are the key properties of 2-hydroxydodecoxyboronic acid?
2-hydroxydodecoxyboronic acid has a molecular weight of 246.16 g/mol, XLogP of 1.86, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxydodecoxyboronic acid is sourced from PubChem (CID 54040398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).