CID 88930633

C8H11BO4 — CID 88930633

IUPAC—
SMILES[B][C@@H]1O[C@H](CO)C(O)C1(O)C=C=C
InChIInChI=1S/C8H11BO4/c1-2-3-8(12)6(11)5(4-10)13-7(8)9/h3,5-7,10-12H,1,4H2/t5-,6?,7-,8?/m1/s1
InChIKeyMWFZQOQPJAUCPB-RYVOCIFZSA-N
MW181.98 g/mol
LogP-1.69
Rot. Bonds2

About CID 88930633

CID 88930633 (PubChem CID 88930633) has the molecular formula C8H11BO4 and a molecular weight of 181.98 g/mol.

Molecular Properties

Compound NameCID 88930633
PubChem CID88930633
Molecular FormulaC8H11BO4
Molecular Weight181.98 g/mol
Exact Mass182.08
IUPAC Name—
SMILES[B][C@@H]1O[C@H](CO)C(O)C1(O)C=C=C
InChIInChI=1S/C8H11BO4/c1-2-3-8(12)6(11)5(4-10)13-7(8)9/h3,5-7,10-12H,1,4H2/t5-,6?,7-,8?/m1/s1
InChIKeyMWFZQOQPJAUCPB-RYVOCIFZSA-N
XLogP-1.69
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.98
LogP ≤ 5-1.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(3S,4S,5S)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol
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Frequently Asked Questions

What is the IUPAC name of CID 88930633?
The IUPAC name of CID 88930633 (CID 88930633) is not available.
What is the SMILES notation for CID 88930633?
The canonical SMILES for CID 88930633 is [B][C@@H]1O[C@H](CO)C(O)C1(O)C=C=C.
What is the InChIKey of CID 88930633?
The InChIKey is MWFZQOQPJAUCPB-RYVOCIFZSA-N. The full InChI is InChI=1S/C8H11BO4/c1-2-3-8(12)6(11)5(4-10)13-7(8)9/h3,5-7,10-12H,1,4H2/t5-,6?,7-,8?/m1/s1.
What are the key properties of CID 88930633?
CID 88930633 has a molecular weight of 181.98 g/mol, XLogP of -1.69, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88930633 is sourced from PubChem (CID 88930633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).