CID 123817860

C8H15B — CID 123817860

IUPAC—
SMILES[B]CC(CC)=C(C)CC
InChIInChI=1S/C8H15B/c1-4-7(3)8(5-2)6-9/h4-6H2,1-3H3
InChIKeyADTJNEZPUOMRAL-UHFFFAOYSA-N
MW122.02 g/mol
LogP2.71
Rot. Bonds3

About CID 123817860

CID 123817860 (PubChem CID 123817860) has the molecular formula C8H15B and a molecular weight of 122.02 g/mol.

Molecular Properties

Compound NameCID 123817860
PubChem CID123817860
Molecular FormulaC8H15B
Molecular Weight122.02 g/mol
Exact Mass122.13
IUPAC Name—
SMILES[B]CC(CC)=C(C)CC
InChIInChI=1S/C8H15B/c1-4-7(3)8(5-2)6-9/h4-6H2,1-3H3
InChIKeyADTJNEZPUOMRAL-UHFFFAOYSA-N
XLogP2.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.02
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 123817860?
The IUPAC name of CID 123817860 (CID 123817860) is not available.
What is the SMILES notation for CID 123817860?
The canonical SMILES for CID 123817860 is [B]CC(CC)=C(C)CC.
What is the InChIKey of CID 123817860?
The InChIKey is ADTJNEZPUOMRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15B/c1-4-7(3)8(5-2)6-9/h4-6H2,1-3H3.
What are the key properties of CID 123817860?
CID 123817860 has a molecular weight of 122.02 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123817860 is sourced from PubChem (CID 123817860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).