CID 58349924

C12H23BO3 — CID 58349924

IUPAC—
SMILES[B]C1OC(COC(C)C)C(OC(C)C)C1C
InChIInChI=1S/C12H23BO3/c1-7(2)14-6-10-11(15-8(3)4)9(5)12(13)16-10/h7-12H,6H2,1-5H3
InChIKeyQPZQKRALWQDPRK-UHFFFAOYSA-N
MW226.12 g/mol
LogP1.73
Rot. Bonds5

About CID 58349924

CID 58349924 (PubChem CID 58349924) has the molecular formula C12H23BO3 and a molecular weight of 226.12 g/mol.

Molecular Properties

Compound NameCID 58349924
PubChem CID58349924
Molecular FormulaC12H23BO3
Molecular Weight226.12 g/mol
Exact Mass226.17
IUPAC Name—
SMILES[B]C1OC(COC(C)C)C(OC(C)C)C1C
InChIInChI=1S/C12H23BO3/c1-7(2)14-6-10-11(15-8(3)4)9(5)12(13)16-10/h7-12H,6H2,1-5H3
InChIKeyQPZQKRALWQDPRK-UHFFFAOYSA-N
XLogP1.73
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.12
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 161362598
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Frequently Asked Questions

What is the IUPAC name of CID 58349924?
The IUPAC name of CID 58349924 (CID 58349924) is not available.
What is the SMILES notation for CID 58349924?
The canonical SMILES for CID 58349924 is [B]C1OC(COC(C)C)C(OC(C)C)C1C.
What is the InChIKey of CID 58349924?
The InChIKey is QPZQKRALWQDPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BO3/c1-7(2)14-6-10-11(15-8(3)4)9(5)12(13)16-10/h7-12H,6H2,1-5H3.
What are the key properties of CID 58349924?
CID 58349924 has a molecular weight of 226.12 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58349924 is sourced from PubChem (CID 58349924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).