CID 90145137

C9H15BO4 — CID 90145137

IUPAC—
SMILES[B][C@@H]1O[C@H](COC)[C@@H](OC)[C@@]1(C)C=O
InChIInChI=1S/C9H15BO4/c1-9(5-11)7(13-3)6(4-12-2)14-8(9)10/h5-8H,4H2,1-3H3/t6-,7-,8-,9-/m1/s1
InChIKeyWXYCLEUXZFQSPJ-FNCVBFRFSA-N
MW198.03 g/mol
LogP-0.25
Rot. Bonds4

About CID 90145137

CID 90145137 (PubChem CID 90145137) has the molecular formula C9H15BO4 and a molecular weight of 198.03 g/mol.

Molecular Properties

Compound NameCID 90145137
PubChem CID90145137
Molecular FormulaC9H15BO4
Molecular Weight198.03 g/mol
Exact Mass198.11
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC)[C@@H](OC)[C@@]1(C)C=O
InChIInChI=1S/C9H15BO4/c1-9(5-11)7(13-3)6(4-12-2)14-8(9)10/h5-8H,4H2,1-3H3/t6-,7-,8-,9-/m1/s1
InChIKeyWXYCLEUXZFQSPJ-FNCVBFRFSA-N
XLogP-0.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.03
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
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 90145137?
The IUPAC name of CID 90145137 (CID 90145137) is not available.
What is the SMILES notation for CID 90145137?
The canonical SMILES for CID 90145137 is [B][C@@H]1O[C@H](COC)[C@@H](OC)[C@@]1(C)C=O.
What is the InChIKey of CID 90145137?
The InChIKey is WXYCLEUXZFQSPJ-FNCVBFRFSA-N. The full InChI is InChI=1S/C9H15BO4/c1-9(5-11)7(13-3)6(4-12-2)14-8(9)10/h5-8H,4H2,1-3H3/t6-,7-,8-,9-/m1/s1.
What are the key properties of CID 90145137?
CID 90145137 has a molecular weight of 198.03 g/mol, XLogP of -0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90145137 is sourced from PubChem (CID 90145137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).