CID 20778651

C12H21BO4 — CID 20778651

IUPAC—
SMILES[B]C1OC2(COC(C)C)COC2C1OC(C)C
InChIInChI=1S/C12H21BO4/c1-7(2)14-5-12-6-15-10(12)9(11(13)17-12)16-8(3)4/h7-11H,5-6H2,1-4H3
InChIKeyDRYUDVAKPIGFCP-UHFFFAOYSA-N
MW240.11 g/mol
LogP0.87
Rot. Bonds5

About CID 20778651

CID 20778651 (PubChem CID 20778651) has the molecular formula C12H21BO4 and a molecular weight of 240.11 g/mol.

Molecular Properties

Compound NameCID 20778651
PubChem CID20778651
Molecular FormulaC12H21BO4
Molecular Weight240.11 g/mol
Exact Mass240.15
IUPAC Name—
SMILES[B]C1OC2(COC(C)C)COC2C1OC(C)C
InChIInChI=1S/C12H21BO4/c1-7(2)14-5-12-6-15-10(12)9(11(13)17-12)16-8(3)4/h7-11H,5-6H2,1-4H3
InChIKeyDRYUDVAKPIGFCP-UHFFFAOYSA-N
XLogP0.87
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.11
LogP ≤ 50.87
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 20778651?
The IUPAC name of CID 20778651 (CID 20778651) is not available.
What is the SMILES notation for CID 20778651?
The canonical SMILES for CID 20778651 is [B]C1OC2(COC(C)C)COC2C1OC(C)C.
What is the InChIKey of CID 20778651?
The InChIKey is DRYUDVAKPIGFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BO4/c1-7(2)14-5-12-6-15-10(12)9(11(13)17-12)16-8(3)4/h7-11H,5-6H2,1-4H3.
What are the key properties of CID 20778651?
CID 20778651 has a molecular weight of 240.11 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20778651 is sourced from PubChem (CID 20778651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).