CID 123438573

C7H13B — CID 123438573

IUPAC—
SMILES[B]C(C)C(C)C(=C)C
InChIInChI=1S/C7H13B/c1-5(2)6(3)7(4)8/h6-7H,1H2,2-4H3
InChIKeyLCTSNIUWJOKDDG-UHFFFAOYSA-N
MW107.99 g/mol
LogP2.18
Rot. Bonds2

About CID 123438573

CID 123438573 (PubChem CID 123438573) has the molecular formula C7H13B and a molecular weight of 107.99 g/mol.

Molecular Properties

Compound NameCID 123438573
PubChem CID123438573
Molecular FormulaC7H13B
Molecular Weight107.99 g/mol
Exact Mass108.11
IUPAC Name—
SMILES[B]C(C)C(C)C(=C)C
InChIInChI=1S/C7H13B/c1-5(2)6(3)7(4)8/h6-7H,1H2,2-4H3
InChIKeyLCTSNIUWJOKDDG-UHFFFAOYSA-N
XLogP2.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.99
LogP ≤ 52.18
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'}

Analyze CID 123438573 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 123438573?
The IUPAC name of CID 123438573 (CID 123438573) is not available.
What is the SMILES notation for CID 123438573?
The canonical SMILES for CID 123438573 is [B]C(C)C(C)C(=C)C.
What is the InChIKey of CID 123438573?
The InChIKey is LCTSNIUWJOKDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13B/c1-5(2)6(3)7(4)8/h6-7H,1H2,2-4H3.
What are the key properties of CID 123438573?
CID 123438573 has a molecular weight of 107.99 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123438573 is sourced from PubChem (CID 123438573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).