CID 89361910

C8H17BO4 — CID 89361910

IUPAC—
SMILES[B]CO[C@H](CO)[C@@H](CO)OCCC
InChIInChI=1S/C8H17BO4/c1-2-3-12-7(4-10)8(5-11)13-6-9/h7-8,10-11H,2-6H2,1H3/t7-,8-/m1/s1
InChIKeyLJLNUOPUKWDTOA-HTQZYQBOSA-N
MW188.03 g/mol
LogP-0.72
Rot. Bonds8

About CID 89361910

CID 89361910 (PubChem CID 89361910) has the molecular formula C8H17BO4 and a molecular weight of 188.03 g/mol.

Molecular Properties

Compound NameCID 89361910
PubChem CID89361910
Molecular FormulaC8H17BO4
Molecular Weight188.03 g/mol
Exact Mass188.12
IUPAC Name—
SMILES[B]CO[C@H](CO)[C@@H](CO)OCCC
InChIInChI=1S/C8H17BO4/c1-2-3-12-7(4-10)8(5-11)13-6-9/h7-8,10-11H,2-6H2,1H3/t7-,8-/m1/s1
InChIKeyLJLNUOPUKWDTOA-HTQZYQBOSA-N
XLogP-0.72
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.03
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
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 89361910?
The IUPAC name of CID 89361910 (CID 89361910) is not available.
What is the SMILES notation for CID 89361910?
The canonical SMILES for CID 89361910 is [B]CO[C@H](CO)[C@@H](CO)OCCC.
What is the InChIKey of CID 89361910?
The InChIKey is LJLNUOPUKWDTOA-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H17BO4/c1-2-3-12-7(4-10)8(5-11)13-6-9/h7-8,10-11H,2-6H2,1H3/t7-,8-/m1/s1.
What are the key properties of CID 89361910?
CID 89361910 has a molecular weight of 188.03 g/mol, XLogP of -0.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89361910 is sourced from PubChem (CID 89361910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).