CID 160532077

C12H23BO3 — CID 160532077

IUPAC—
SMILES[B][C@@H]1O[C@H](COC)C(OC)[C@@H]1CCC(C)C
InChIInChI=1S/C12H23BO3/c1-8(2)5-6-9-11(15-4)10(7-14-3)16-12(9)13/h8-12H,5-7H2,1-4H3/t9-,10+,11?,12+/m0/s1
InChIKeyYHMJIIJARCILPT-MATVZRDGSA-N
MW226.12 g/mol
LogP1.59
Rot. Bonds6

About CID 160532077

CID 160532077 (PubChem CID 160532077) has the molecular formula C12H23BO3 and a molecular weight of 226.12 g/mol.

Molecular Properties

Compound NameCID 160532077
PubChem CID160532077
Molecular FormulaC12H23BO3
Molecular Weight226.12 g/mol
Exact Mass226.17
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC)C(OC)[C@@H]1CCC(C)C
InChIInChI=1S/C12H23BO3/c1-8(2)5-6-9-11(15-4)10(7-14-3)16-12(9)13/h8-12H,5-7H2,1-4H3/t9-,10+,11?,12+/m0/s1
InChIKeyYHMJIIJARCILPT-MATVZRDGSA-N
XLogP1.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.12
LogP ≤ 51.59
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 CID 160532077?
The IUPAC name of CID 160532077 (CID 160532077) is not available.
What is the SMILES notation for CID 160532077?
The canonical SMILES for CID 160532077 is [B][C@@H]1O[C@H](COC)C(OC)[C@@H]1CCC(C)C.
What is the InChIKey of CID 160532077?
The InChIKey is YHMJIIJARCILPT-MATVZRDGSA-N. The full InChI is InChI=1S/C12H23BO3/c1-8(2)5-6-9-11(15-4)10(7-14-3)16-12(9)13/h8-12H,5-7H2,1-4H3/t9-,10+,11?,12+/m0/s1.
What are the key properties of CID 160532077?
CID 160532077 has a molecular weight of 226.12 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160532077 is sourced from PubChem (CID 160532077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).