CID 164988510

C20H52B3O6 — CID 164988510

IUPAC—
SMILESCC.CC.CC.CC.CC.CC.CC(=O)O.COC(C)=O.COC(C)=O.[B].[B].[B]
InChIInChI=1S/2C3H6O2.C2H4O2.6C2H6.3B/c2*1-3(4)5-2;1-2(3)4;6*1-2;;;/h2*1-2H3;1H3,(H,3,4);6*1-2H3;;;
InChIKeyQNUQZMOEWXSIMK-UHFFFAOYSA-N
MW421.07 g/mol
LogP5.46
Rot. Bonds

About CID 164988510

CID 164988510 (PubChem CID 164988510) has the molecular formula C20H52B3O6 and a molecular weight of 421.07 g/mol.

Molecular Properties

Compound NameCID 164988510
PubChem CID164988510
Molecular FormulaC20H52B3O6
Molecular Weight421.07 g/mol
Exact Mass421.40
IUPAC Name—
SMILESCC.CC.CC.CC.CC.CC.CC(=O)O.COC(C)=O.COC(C)=O.[B].[B].[B]
InChIInChI=1S/2C3H6O2.C2H4O2.6C2H6.3B/c2*1-3(4)5-2;1-2(3)4;6*1-2;;;/h2*1-2H3;1H3,(H,3,4);6*1-2H3;;;
InChIKeyQNUQZMOEWXSIMK-UHFFFAOYSA-N
XLogP5.46
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.07
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 164988510?
The IUPAC name of CID 164988510 (CID 164988510) is not available.
What is the SMILES notation for CID 164988510?
The canonical SMILES for CID 164988510 is CC.CC.CC.CC.CC.CC.CC(=O)O.COC(C)=O.COC(C)=O.[B].[B].[B].
What is the InChIKey of CID 164988510?
The InChIKey is QNUQZMOEWXSIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H6O2.C2H4O2.6C2H6.3B/c2*1-3(4)5-2;1-2(3)4;6*1-2;;;/h2*1-2H3;1H3,(H,3,4);6*1-2H3;;;.
What are the key properties of CID 164988510?
CID 164988510 has a molecular weight of 421.07 g/mol, XLogP of 5.46, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164988510 is sourced from PubChem (CID 164988510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).