boric acid;bis(2,4-dimethylpentane-2,4-diol)

C14H35BO7 — CID 158108058

IUPACboric acid;bis(2,4-dimethylpentane-2,4-diol)
SMILESCC(C)(O)CC(C)(C)O.CC(C)(O)CC(C)(C)O.OB(O)O
InChIInChI=1S/2C7H16O2.BH3O3/c2*1-6(2,8)5-7(3,4)9;2-1(3)4/h2*8-9H,5H2,1-4H3;2-4H
InChIKeyFQBRXXBMYKCMBZ-UHFFFAOYSA-N
MW326.24 g/mol
LogP-0.22
Rot. Bonds4

About boric acid;bis(2,4-dimethylpentane-2,4-diol)

boric acid;bis(2,4-dimethylpentane-2,4-diol) (PubChem CID 158108058) has the molecular formula C14H35BO7 and a molecular weight of 326.24 g/mol. Its IUPAC name is boric acid;bis(2,4-dimethylpentane-2,4-diol).

Molecular Properties

Compound Nameboric acid;bis(2,4-dimethylpentane-2,4-diol)
PubChem CID158108058
Molecular FormulaC14H35BO7
Molecular Weight326.24 g/mol
Exact Mass326.25
IUPAC Nameboric acid;bis(2,4-dimethylpentane-2,4-diol)
SMILESCC(C)(O)CC(C)(C)O.CC(C)(O)CC(C)(C)O.OB(O)O
InChIInChI=1S/2C7H16O2.BH3O3/c2*1-6(2,8)5-7(3,4)9;2-1(3)4/h2*8-9H,5H2,1-4H3;2-4H
InChIKeyFQBRXXBMYKCMBZ-UHFFFAOYSA-N
XLogP-0.22
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.24
LogP ≤ 5-0.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

alumane;2,4-dimethylpentane-2,4-diol
CID 175404238
boric acid;bis(2,3-dimethylbutane-2,3-diol)
CID 87113671
2,4,4,5,5-pentamethylhexan-2-ol
CID 91264056
4-[(4-hydroxy-2,4-dimethylpentan-2-yl)amino]-2,4-dimethylpentan-2-ol
CID 146799424
(E)-2,7-dimethyloct-4-ene-2,7-diol
CID 6536882
2-amino-2,4-dimethylpentane-1,4-diol
CID 134172713
phosphoric acid;tris(2,4,4-trimethylpentan-2-ol)
CID 71361678
8,10-dimethylundecane-1,8,10-triol
CID 90439764
6-chloro-2,4,4-trimethylhexan-2-ol
CID 88929339
5-amino-2,4,4-trimethylhexan-2-ol
CID 123389058
2,6-dimethyl-4,4-bis(2-methylpropyl)heptane-2,6-diol
CID 15152905
2,3-dimethylbutane-2,3-diol;methylboronic acid
CID 86587082

Frequently Asked Questions

What is the IUPAC name of boric acid;bis(2,4-dimethylpentane-2,4-diol)?
The IUPAC name of boric acid;bis(2,4-dimethylpentane-2,4-diol) (CID 158108058) is boric acid;bis(2,4-dimethylpentane-2,4-diol).
What is the SMILES notation for boric acid;bis(2,4-dimethylpentane-2,4-diol)?
The canonical SMILES for boric acid;bis(2,4-dimethylpentane-2,4-diol) is CC(C)(O)CC(C)(C)O.CC(C)(O)CC(C)(C)O.OB(O)O.
What is the InChIKey of boric acid;bis(2,4-dimethylpentane-2,4-diol)?
The InChIKey is FQBRXXBMYKCMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H16O2.BH3O3/c2*1-6(2,8)5-7(3,4)9;2-1(3)4/h2*8-9H,5H2,1-4H3;2-4H.
What are the key properties of boric acid;bis(2,4-dimethylpentane-2,4-diol)?
boric acid;bis(2,4-dimethylpentane-2,4-diol) has a molecular weight of 326.24 g/mol, XLogP of -0.22, 4 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;bis(2,4-dimethylpentane-2,4-diol) is sourced from PubChem (CID 158108058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).