CID 134854629

C7H13BO4 — CID 134854629

IUPAC—
SMILES[B][C@@H]1O[C@H](COC)C(OC)C1O
InChIInChI=1S/C7H13BO4/c1-10-3-4-6(11-2)5(9)7(8)12-4/h4-7,9H,3H2,1-2H3/t4-,5?,6?,7-/m1/s1
InChIKeyKNGUHPQBSZKRAH-WMXYBCMPSA-N
MW171.99 g/mol
LogP-1.10
Rot. Bonds3

About CID 134854629

CID 134854629 (PubChem CID 134854629) has the molecular formula C7H13BO4 and a molecular weight of 171.99 g/mol.

Molecular Properties

Compound NameCID 134854629
PubChem CID134854629
Molecular FormulaC7H13BO4
Molecular Weight171.99 g/mol
Exact Mass172.09
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC)C(OC)C1O
InChIInChI=1S/C7H13BO4/c1-10-3-4-6(11-2)5(9)7(8)12-4/h4-7,9H,3H2,1-2H3/t4-,5?,6?,7-/m1/s1
InChIKeyKNGUHPQBSZKRAH-WMXYBCMPSA-N
XLogP-1.10
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.99
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
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 134854629?
The IUPAC name of CID 134854629 (CID 134854629) is not available.
What is the SMILES notation for CID 134854629?
The canonical SMILES for CID 134854629 is [B][C@@H]1O[C@H](COC)C(OC)C1O.
What is the InChIKey of CID 134854629?
The InChIKey is KNGUHPQBSZKRAH-WMXYBCMPSA-N. The full InChI is InChI=1S/C7H13BO4/c1-10-3-4-6(11-2)5(9)7(8)12-4/h4-7,9H,3H2,1-2H3/t4-,5?,6?,7-/m1/s1.
What are the key properties of CID 134854629?
CID 134854629 has a molecular weight of 171.99 g/mol, XLogP of -1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134854629 is sourced from PubChem (CID 134854629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).