CID 91131959

C8H13BO2 — CID 91131959

IUPAC—
SMILES[B]C1CC(O)C(CO)C=C1C
InChIInChI=1S/C8H13BO2/c1-5-2-6(4-10)8(11)3-7(5)9/h2,6-8,10-11H,3-4H2,1H3
InChIKeyFLNVETLFQVYFRU-UHFFFAOYSA-N
MW152.00 g/mol
LogP0.26
Rot. Bonds1

About CID 91131959

CID 91131959 (PubChem CID 91131959) has the molecular formula C8H13BO2 and a molecular weight of 152.00 g/mol.

Molecular Properties

Compound NameCID 91131959
PubChem CID91131959
Molecular FormulaC8H13BO2
Molecular Weight152.00 g/mol
Exact Mass152.10
IUPAC Name—
SMILES[B]C1CC(O)C(CO)C=C1C
InChIInChI=1S/C8H13BO2/c1-5-2-6(4-10)8(11)3-7(5)9/h2,6-8,10-11H,3-4H2,1H3
InChIKeyFLNVETLFQVYFRU-UHFFFAOYSA-N
XLogP0.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.00
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 91131959?
The IUPAC name of CID 91131959 (CID 91131959) is not available.
What is the SMILES notation for CID 91131959?
The canonical SMILES for CID 91131959 is [B]C1CC(O)C(CO)C=C1C.
What is the InChIKey of CID 91131959?
The InChIKey is FLNVETLFQVYFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BO2/c1-5-2-6(4-10)8(11)3-7(5)9/h2,6-8,10-11H,3-4H2,1H3.
What are the key properties of CID 91131959?
CID 91131959 has a molecular weight of 152.00 g/mol, XLogP of 0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91131959 is sourced from PubChem (CID 91131959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).