CID 123448767

C9H17B — CID 123448767

IUPAC—
SMILES[B]CCC=CC(CC)CC
InChIInChI=1S/C9H17B/c1-3-9(4-2)7-5-6-8-10/h5,7,9H,3-4,6,8H2,1-2H3
InChIKeyAAKJHPFHZXZEFX-UHFFFAOYSA-N
MW136.05 g/mol
LogP2.96
Rot. Bonds5

About CID 123448767

CID 123448767 (PubChem CID 123448767) has the molecular formula C9H17B and a molecular weight of 136.05 g/mol.

Molecular Properties

Compound NameCID 123448767
PubChem CID123448767
Molecular FormulaC9H17B
Molecular Weight136.05 g/mol
Exact Mass136.14
IUPAC Name—
SMILES[B]CCC=CC(CC)CC
InChIInChI=1S/C9H17B/c1-3-9(4-2)7-5-6-8-10/h5,7,9H,3-4,6,8H2,1-2H3
InChIKeyAAKJHPFHZXZEFX-UHFFFAOYSA-N
XLogP2.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.05
LogP ≤ 52.96
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 123448767?
The IUPAC name of CID 123448767 (CID 123448767) is not available.
What is the SMILES notation for CID 123448767?
The canonical SMILES for CID 123448767 is [B]CCC=CC(CC)CC.
What is the InChIKey of CID 123448767?
The InChIKey is AAKJHPFHZXZEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17B/c1-3-9(4-2)7-5-6-8-10/h5,7,9H,3-4,6,8H2,1-2H3.
What are the key properties of CID 123448767?
CID 123448767 has a molecular weight of 136.05 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123448767 is sourced from PubChem (CID 123448767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).