boric acid;2,2-dimethylheptane-1,3-diol

C9H23BO5 — CID 159719019

IUPACboric acid;2,2-dimethylheptane-1,3-diol
SMILESCCCCC(O)C(C)(C)CO.OB(O)O
InChIInChI=1S/C9H20O2.BH3O3/c1-4-5-6-8(11)9(2,3)7-10;2-1(3)4/h8,10-11H,4-7H2,1-3H3;2-4H
InChIKeyMZUJCBOAPHCHKX-UHFFFAOYSA-N
MW222.09 g/mol
LogP-0.50
Rot. Bonds5

About boric acid;2,2-dimethylheptane-1,3-diol

boric acid;2,2-dimethylheptane-1,3-diol (PubChem CID 159719019) has the molecular formula C9H23BO5 and a molecular weight of 222.09 g/mol. Its IUPAC name is boric acid;2,2-dimethylheptane-1,3-diol.

Molecular Properties

Compound Nameboric acid;2,2-dimethylheptane-1,3-diol
PubChem CID159719019
Molecular FormulaC9H23BO5
Molecular Weight222.09 g/mol
Exact Mass222.16
IUPAC Nameboric acid;2,2-dimethylheptane-1,3-diol
SMILESCCCCC(O)C(C)(C)CO.OB(O)O
InChIInChI=1S/C9H20O2.BH3O3/c1-4-5-6-8(11)9(2,3)7-10;2-1(3)4/h8,10-11H,4-7H2,1-3H3;2-4H
InChIKeyMZUJCBOAPHCHKX-UHFFFAOYSA-N
XLogP-0.50
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.09
LogP ≤ 5-0.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze boric acid;2,2-dimethylheptane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethylheptane-1,3-diol
CID 57266054
1-cyclohexyl-2,2-dimethylheptan-3-ol
CID 23080935
3-ethyl-3-methyloctane-2,4-diol
CID 57198922
5-ethyl-2,2-dimethylnonane-1,3,6-triol
CID 144714185
3-hydroxy-2,2-dimethylheptanamide
CID 91302287
2-methyl-2-methylsulfonylheptan-3-ol
CID 115783263
2-methyldodecane-2,3-diol
CID 90439854
2-methylheptadecane-2,3-diol
CID 90439823
(3S)-3-hydroxy-2,2-dimethyldecanoic acid
CID 11413287
15,15-bis(1-hydroxytetradecyl)nonacosane-14,16-diol
CID 158728411
3,3-dimethylhexane-1,2-diol
CID 54538112
6-ethyl-3,3-dimethyldecan-4-ol
CID 114981382

Frequently Asked Questions

What is the IUPAC name of boric acid;2,2-dimethylheptane-1,3-diol?
The IUPAC name of boric acid;2,2-dimethylheptane-1,3-diol (CID 159719019) is boric acid;2,2-dimethylheptane-1,3-diol.
What is the SMILES notation for boric acid;2,2-dimethylheptane-1,3-diol?
The canonical SMILES for boric acid;2,2-dimethylheptane-1,3-diol is CCCCC(O)C(C)(C)CO.OB(O)O.
What is the InChIKey of boric acid;2,2-dimethylheptane-1,3-diol?
The InChIKey is MZUJCBOAPHCHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2.BH3O3/c1-4-5-6-8(11)9(2,3)7-10;2-1(3)4/h8,10-11H,4-7H2,1-3H3;2-4H.
What are the key properties of boric acid;2,2-dimethylheptane-1,3-diol?
boric acid;2,2-dimethylheptane-1,3-diol has a molecular weight of 222.09 g/mol, XLogP of -0.50, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;2,2-dimethylheptane-1,3-diol is sourced from PubChem (CID 159719019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).