CID 158134271

C20H47B3O6 — CID 158134271

IUPAC—
SMILESCC(C)B1OC(C)(C)C(C)(C)O1.CC(C)B1OCC(C)(C)CO1.O.O.[B]C(C)C
InChIInChI=1S/C9H19BO2.C8H17BO2.C3H7B.2H2O/c1-7(2)10-11-8(3,4)9(5,6)12-10;1-7(2)9-10-5-8(3,4)6-11-9;1-3(2)4;;/h7H,1-6H3;7H,5-6H2,1-4H3;3H,1-2H3;2*1H2
InChIKeyABTDFXWKCMDHJS-UHFFFAOYSA-N
MW416.03 g/mol
LogP3.78
Rot. Bonds2

About CID 158134271

CID 158134271 (PubChem CID 158134271) has the molecular formula C20H47B3O6 and a molecular weight of 416.03 g/mol.

Molecular Properties

Compound NameCID 158134271
PubChem CID158134271
Molecular FormulaC20H47B3O6
Molecular Weight416.03 g/mol
Exact Mass416.37
IUPAC Name—
SMILESCC(C)B1OC(C)(C)C(C)(C)O1.CC(C)B1OCC(C)(C)CO1.O.O.[B]C(C)C
InChIInChI=1S/C9H19BO2.C8H17BO2.C3H7B.2H2O/c1-7(2)10-11-8(3,4)9(5,6)12-10;1-7(2)9-10-5-8(3,4)6-11-9;1-3(2)4;;/h7H,1-6H3;7H,5-6H2,1-4H3;3H,1-2H3;2*1H2
InChIKeyABTDFXWKCMDHJS-UHFFFAOYSA-N
XLogP3.78
TPSA99.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.03
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 CID 158134271?
The IUPAC name of CID 158134271 (CID 158134271) is not available.
What is the SMILES notation for CID 158134271?
The canonical SMILES for CID 158134271 is CC(C)B1OC(C)(C)C(C)(C)O1.CC(C)B1OCC(C)(C)CO1.O.O.[B]C(C)C.
What is the InChIKey of CID 158134271?
The InChIKey is ABTDFXWKCMDHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BO2.C8H17BO2.C3H7B.2H2O/c1-7(2)10-11-8(3,4)9(5,6)12-10;1-7(2)9-10-5-8(3,4)6-11-9;1-3(2)4;;/h7H,1-6H3;7H,5-6H2,1-4H3;3H,1-2H3;2*1H2.
What are the key properties of CID 158134271?
CID 158134271 has a molecular weight of 416.03 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158134271 is sourced from PubChem (CID 158134271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).