CID 59138017

C7H13BO — CID 59138017

IUPAC—
SMILES[B]CC1CCC(C)(O)C1
InChIInChI=1S/C7H13BO/c1-7(9)3-2-6(4-7)5-8/h6,9H,2-5H2,1H3
InChIKeyNJRJIOVNESBFEF-UHFFFAOYSA-N
MW123.99 g/mol
LogP1.12
Rot. Bonds1

About CID 59138017

CID 59138017 (PubChem CID 59138017) has the molecular formula C7H13BO and a molecular weight of 123.99 g/mol.

Molecular Properties

Compound NameCID 59138017
PubChem CID59138017
Molecular FormulaC7H13BO
Molecular Weight123.99 g/mol
Exact Mass124.11
IUPAC Name—
SMILES[B]CC1CCC(C)(O)C1
InChIInChI=1S/C7H13BO/c1-7(9)3-2-6(4-7)5-8/h6,9H,2-5H2,1H3
InChIKeyNJRJIOVNESBFEF-UHFFFAOYSA-N
XLogP1.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.99
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 59138017 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 59138017?
The IUPAC name of CID 59138017 (CID 59138017) is not available.
What is the SMILES notation for CID 59138017?
The canonical SMILES for CID 59138017 is [B]CC1CCC(C)(O)C1.
What is the InChIKey of CID 59138017?
The InChIKey is NJRJIOVNESBFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BO/c1-7(9)3-2-6(4-7)5-8/h6,9H,2-5H2,1H3.
What are the key properties of CID 59138017?
CID 59138017 has a molecular weight of 123.99 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59138017 is sourced from PubChem (CID 59138017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).