CID 89324535

C8H12BO4 — CID 89324535

IUPAC—
SMILESO=C[B][C@@H]1[C@@H](CC=O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C8H12BO4/c10-2-1-5-6(12)3-7(13)8(5)9-4-11/h2,4-8,12-13H,1,3H2/t5-,6-,7+,8+/m0/s1
InChIKeyLGXJQGJLXQVKLQ-RULNZFCNSA-N
MW182.99 g/mol
LogP-1.00
Rot. Bonds4

About CID 89324535

CID 89324535 (PubChem CID 89324535) has the molecular formula C8H12BO4 and a molecular weight of 182.99 g/mol.

Molecular Properties

Compound NameCID 89324535
PubChem CID89324535
Molecular FormulaC8H12BO4
Molecular Weight182.99 g/mol
Exact Mass183.08
IUPAC Name—
SMILESO=C[B][C@@H]1[C@@H](CC=O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C8H12BO4/c10-2-1-5-6(12)3-7(13)8(5)9-4-11/h2,4-8,12-13H,1,3H2/t5-,6-,7+,8+/m0/s1
InChIKeyLGXJQGJLXQVKLQ-RULNZFCNSA-N
XLogP-1.00
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.99
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89324535?
The IUPAC name of CID 89324535 (CID 89324535) is not available.
What is the SMILES notation for CID 89324535?
The canonical SMILES for CID 89324535 is O=C[B][C@@H]1[C@@H](CC=O)[C@@H](O)C[C@H]1O.
What is the InChIKey of CID 89324535?
The InChIKey is LGXJQGJLXQVKLQ-RULNZFCNSA-N. The full InChI is InChI=1S/C8H12BO4/c10-2-1-5-6(12)3-7(13)8(5)9-4-11/h2,4-8,12-13H,1,3H2/t5-,6-,7+,8+/m0/s1.
What are the key properties of CID 89324535?
CID 89324535 has a molecular weight of 182.99 g/mol, XLogP of -1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89324535 is sourced from PubChem (CID 89324535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).