CID 147587946

C8H15BOY-2 — CID 147587946

IUPAC—
SMILES[B]C([CH2-])C[CH-]COC(C)C.[Y]
InChIInChI=1S/C8H15BO.Y/c1-7(2)10-6-4-5-8(3)9;/h4,7-8H,3,5-6H2,1-2H3;/q-2;
InChIKeySOANZNXUWLCALQ-UHFFFAOYSA-N
MW226.92 g/mol
LogP1.79
Rot. Bonds5

About CID 147587946

CID 147587946 (PubChem CID 147587946) has the molecular formula C8H15BOY-2 and a molecular weight of 226.92 g/mol.

Molecular Properties

Compound NameCID 147587946
PubChem CID147587946
Molecular FormulaC8H15BOY-2
Molecular Weight226.92 g/mol
Exact Mass227.03
IUPAC Name—
SMILES[B]C([CH2-])C[CH-]COC(C)C.[Y]
InChIInChI=1S/C8H15BO.Y/c1-7(2)10-6-4-5-8(3)9;/h4,7-8H,3,5-6H2,1-2H3;/q-2;
InChIKeySOANZNXUWLCALQ-UHFFFAOYSA-N
XLogP1.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.92
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 147587946?
The IUPAC name of CID 147587946 (CID 147587946) is not available.
What is the SMILES notation for CID 147587946?
The canonical SMILES for CID 147587946 is [B]C([CH2-])C[CH-]COC(C)C.[Y].
What is the InChIKey of CID 147587946?
The InChIKey is SOANZNXUWLCALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BO.Y/c1-7(2)10-6-4-5-8(3)9;/h4,7-8H,3,5-6H2,1-2H3;/q-2;.
What are the key properties of CID 147587946?
CID 147587946 has a molecular weight of 226.92 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147587946 is sourced from PubChem (CID 147587946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).