CID 123302029

C13H28B2O4 — CID 123302029

IUPAC—
SMILESCOC(C)(C)C(C)(C)O[B][B]OC(C)(C)C(C)(C)O
InChIInChI=1S/C13H28B2O4/c1-10(2,16)11(3,4)18-14-15-19-13(7,8)12(5,6)17-9/h16H,1-9H3
InChIKeyMBWHKXHXOGXYPW-UHFFFAOYSA-N
MW269.99 g/mol
LogP1.93
Rot. Bonds8

About CID 123302029

CID 123302029 (PubChem CID 123302029) has the molecular formula C13H28B2O4 and a molecular weight of 269.99 g/mol.

Molecular Properties

Compound NameCID 123302029
PubChem CID123302029
Molecular FormulaC13H28B2O4
Molecular Weight269.99 g/mol
Exact Mass270.22
IUPAC Name—
SMILESCOC(C)(C)C(C)(C)O[B][B]OC(C)(C)C(C)(C)O
InChIInChI=1S/C13H28B2O4/c1-10(2,16)11(3,4)18-14-15-19-13(7,8)12(5,6)17-9/h16H,1-9H3
InChIKeyMBWHKXHXOGXYPW-UHFFFAOYSA-N
XLogP1.93
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.99
LogP ≤ 51.93
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of CID 123302029?
The IUPAC name of CID 123302029 (CID 123302029) is not available.
What is the SMILES notation for CID 123302029?
The canonical SMILES for CID 123302029 is COC(C)(C)C(C)(C)O[B][B]OC(C)(C)C(C)(C)O.
What is the InChIKey of CID 123302029?
The InChIKey is MBWHKXHXOGXYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28B2O4/c1-10(2,16)11(3,4)18-14-15-19-13(7,8)12(5,6)17-9/h16H,1-9H3.
What are the key properties of CID 123302029?
CID 123302029 has a molecular weight of 269.99 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123302029 is sourced from PubChem (CID 123302029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).