CID 153454131

C11H19BO4 — CID 153454131

IUPAC—
SMILES[B][C@@H]1O[C@]2(COC)C(OC)[C@@H]1OCC2(C)C
InChIInChI=1S/C11H19BO4/c1-10(2)5-15-7-8(14-4)11(10,6-13-3)16-9(7)12/h7-9H,5-6H2,1-4H3/t7-,8?,9+,11+/m0/s1
InChIKeyPYPMEHBMJRFMJJ-DUFLWWROSA-N
MW226.08 g/mol
LogP0.34
Rot. Bonds3

About CID 153454131

CID 153454131 (PubChem CID 153454131) has the molecular formula C11H19BO4 and a molecular weight of 226.08 g/mol.

Molecular Properties

Compound NameCID 153454131
PubChem CID153454131
Molecular FormulaC11H19BO4
Molecular Weight226.08 g/mol
Exact Mass226.14
IUPAC Name—
SMILES[B][C@@H]1O[C@]2(COC)C(OC)[C@@H]1OCC2(C)C
InChIInChI=1S/C11H19BO4/c1-10(2)5-15-7-8(14-4)11(10,6-13-3)16-9(7)12/h7-9H,5-6H2,1-4H3/t7-,8?,9+,11+/m0/s1
InChIKeyPYPMEHBMJRFMJJ-DUFLWWROSA-N
XLogP0.34
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.08
LogP ≤ 50.34
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 153454131?
The IUPAC name of CID 153454131 (CID 153454131) is not available.
What is the SMILES notation for CID 153454131?
The canonical SMILES for CID 153454131 is [B][C@@H]1O[C@]2(COC)C(OC)[C@@H]1OCC2(C)C.
What is the InChIKey of CID 153454131?
The InChIKey is PYPMEHBMJRFMJJ-DUFLWWROSA-N. The full InChI is InChI=1S/C11H19BO4/c1-10(2)5-15-7-8(14-4)11(10,6-13-3)16-9(7)12/h7-9H,5-6H2,1-4H3/t7-,8?,9+,11+/m0/s1.
What are the key properties of CID 153454131?
CID 153454131 has a molecular weight of 226.08 g/mol, XLogP of 0.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153454131 is sourced from PubChem (CID 153454131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).