CID 90775631

C10H21B2O4 — CID 90775631

IUPAC—
SMILESCC1(C)COB([B]OC(C)(C)C(C)(C)O)O1
InChIInChI=1S/C10H21B2O4/c1-8(2)7-14-12(16-8)11-15-10(5,6)9(3,4)13/h13H,7H2,1-6H3
InChIKeyMWKMDHJIFWYNTC-UHFFFAOYSA-N
MW226.90 g/mol
LogP0.98
Rot. Bonds4

About CID 90775631

CID 90775631 (PubChem CID 90775631) has the molecular formula C10H21B2O4 and a molecular weight of 226.90 g/mol.

Molecular Properties

Compound NameCID 90775631
PubChem CID90775631
Molecular FormulaC10H21B2O4
Molecular Weight226.90 g/mol
Exact Mass227.16
IUPAC Name—
SMILESCC1(C)COB([B]OC(C)(C)C(C)(C)O)O1
InChIInChI=1S/C10H21B2O4/c1-8(2)7-14-12(16-8)11-15-10(5,6)9(3,4)13/h13H,7H2,1-6H3
InChIKeyMWKMDHJIFWYNTC-UHFFFAOYSA-N
XLogP0.98
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.90
LogP ≤ 50.98
H-Bond Donors ≤ 51
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 90775631?
The IUPAC name of CID 90775631 (CID 90775631) is not available.
What is the SMILES notation for CID 90775631?
The canonical SMILES for CID 90775631 is CC1(C)COB([B]OC(C)(C)C(C)(C)O)O1.
What is the InChIKey of CID 90775631?
The InChIKey is MWKMDHJIFWYNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21B2O4/c1-8(2)7-14-12(16-8)11-15-10(5,6)9(3,4)13/h13H,7H2,1-6H3.
What are the key properties of CID 90775631?
CID 90775631 has a molecular weight of 226.90 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90775631 is sourced from PubChem (CID 90775631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).