disodium;(4-ethyl-2,3-dimethylphenoxy)-dioxidoborane

C10H13BNa2O3 — CID 172709320

IUPACdisodium;(4-ethyl-2,3-dimethylphenoxy)-dioxidoborane
SMILESCCc1ccc(OB([O-])[O-])c(C)c1C.[Na+].[Na+]
InChIInChI=1S/C10H13BO3.2Na/c1-4-9-5-6-10(14-11(12)13)8(3)7(9)2;;/h5-6H,4H2,1-3H3;;/q-2;2*+1
InChIKeyFAKKNWMHUHTQRM-UHFFFAOYSA-N
MW238.00 g/mol
LogP-6.04
Rot. Bonds3

About disodium;(4-ethyl-2,3-dimethylphenoxy)-dioxidoborane

disodium;(4-ethyl-2,3-dimethylphenoxy)-dioxidoborane (PubChem CID 172709320) has the molecular formula C10H13BNa2O3 and a molecular weight of 238.00 g/mol. Its IUPAC name is disodium;(4-ethyl-2,3-dimethylphenoxy)-dioxidoborane.

Molecular Properties

Compound Namedisodium;(4-ethyl-2,3-dimethylphenoxy)-dioxidoborane
PubChem CID172709320
Molecular FormulaC10H13BNa2O3
Molecular Weight238.00 g/mol
Exact Mass238.08
IUPAC Namedisodium;(4-ethyl-2,3-dimethylphenoxy)-dioxidoborane
SMILESCCc1ccc(OB([O-])[O-])c(C)c1C.[Na+].[Na+]
InChIInChI=1S/C10H13BO3.2Na/c1-4-9-5-6-10(14-11(12)13)8(3)7(9)2;;/h5-6H,4H2,1-3H3;;/q-2;2*+1
InChIKeyFAKKNWMHUHTQRM-UHFFFAOYSA-N
XLogP-6.04
TPSA55.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.00
LogP ≤ 5-6.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;(4-ethyl-2,3-dimethylphenoxy)-dioxidoborane?
The IUPAC name of disodium;(4-ethyl-2,3-dimethylphenoxy)-dioxidoborane (CID 172709320) is disodium;(4-ethyl-2,3-dimethylphenoxy)-dioxidoborane.
What is the SMILES notation for disodium;(4-ethyl-2,3-dimethylphenoxy)-dioxidoborane?
The canonical SMILES for disodium;(4-ethyl-2,3-dimethylphenoxy)-dioxidoborane is CCc1ccc(OB([O-])[O-])c(C)c1C.[Na+].[Na+].
What is the InChIKey of disodium;(4-ethyl-2,3-dimethylphenoxy)-dioxidoborane?
The InChIKey is FAKKNWMHUHTQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BO3.2Na/c1-4-9-5-6-10(14-11(12)13)8(3)7(9)2;;/h5-6H,4H2,1-3H3;;/q-2;2*+1.
What are the key properties of disodium;(4-ethyl-2,3-dimethylphenoxy)-dioxidoborane?
disodium;(4-ethyl-2,3-dimethylphenoxy)-dioxidoborane has a molecular weight of 238.00 g/mol, XLogP of -6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(4-ethyl-2,3-dimethylphenoxy)-dioxidoborane is sourced from PubChem (CID 172709320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).