CID 88900101

C8H15BO3 — CID 88900101

IUPAC—
SMILES[B]CC(=O)C(COC)OCCC
InChIInChI=1S/C8H15BO3/c1-3-4-12-8(6-11-2)7(10)5-9/h8H,3-6H2,1-2H3
InChIKeyKQXPPWDZIXFGSM-UHFFFAOYSA-N
MW170.02 g/mol
LogP0.58
Rot. Bonds7

About CID 88900101

CID 88900101 (PubChem CID 88900101) has the molecular formula C8H15BO3 and a molecular weight of 170.02 g/mol.

Molecular Properties

Compound NameCID 88900101
PubChem CID88900101
Molecular FormulaC8H15BO3
Molecular Weight170.02 g/mol
Exact Mass170.11
IUPAC Name—
SMILES[B]CC(=O)C(COC)OCCC
InChIInChI=1S/C8H15BO3/c1-3-4-12-8(6-11-2)7(10)5-9/h8H,3-6H2,1-2H3
InChIKeyKQXPPWDZIXFGSM-UHFFFAOYSA-N
XLogP0.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.02
LogP ≤ 50.58
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 88900101?
The IUPAC name of CID 88900101 (CID 88900101) is not available.
What is the SMILES notation for CID 88900101?
The canonical SMILES for CID 88900101 is [B]CC(=O)C(COC)OCCC.
What is the InChIKey of CID 88900101?
The InChIKey is KQXPPWDZIXFGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BO3/c1-3-4-12-8(6-11-2)7(10)5-9/h8H,3-6H2,1-2H3.
What are the key properties of CID 88900101?
CID 88900101 has a molecular weight of 170.02 g/mol, XLogP of 0.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88900101 is sourced from PubChem (CID 88900101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).