CID 170957948

C11H19BO2 — CID 170957948

IUPAC—
SMILESC=C1C[C@H](C=O)C[C@H](COC)C1.[B]C
InChIInChI=1S/C10H16O2.CH3B/c1-8-3-9(6-11)5-10(4-8)7-12-2;1-2/h6,9-10H,1,3-5,7H2,2H3;1H3/t9-,10+;/m0./s1
InChIKeyPFUDHEZZVVLAID-BAUSSPIASA-N
MW194.08 g/mol
LogP2.01
Rot. Bonds3

About CID 170957948

CID 170957948 (PubChem CID 170957948) has the molecular formula C11H19BO2 and a molecular weight of 194.08 g/mol.

Molecular Properties

Compound NameCID 170957948
PubChem CID170957948
Molecular FormulaC11H19BO2
Molecular Weight194.08 g/mol
Exact Mass194.15
IUPAC Name—
SMILESC=C1C[C@H](C=O)C[C@H](COC)C1.[B]C
InChIInChI=1S/C10H16O2.CH3B/c1-8-3-9(6-11)5-10(4-8)7-12-2;1-2/h6,9-10H,1,3-5,7H2,2H3;1H3/t9-,10+;/m0./s1
InChIKeyPFUDHEZZVVLAID-BAUSSPIASA-N
XLogP2.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.08
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 170957948 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 170957948?
The IUPAC name of CID 170957948 (CID 170957948) is not available.
What is the SMILES notation for CID 170957948?
The canonical SMILES for CID 170957948 is C=C1C[C@H](C=O)C[C@H](COC)C1.[B]C.
What is the InChIKey of CID 170957948?
The InChIKey is PFUDHEZZVVLAID-BAUSSPIASA-N. The full InChI is InChI=1S/C10H16O2.CH3B/c1-8-3-9(6-11)5-10(4-8)7-12-2;1-2/h6,9-10H,1,3-5,7H2,2H3;1H3/t9-,10+;/m0./s1.
What are the key properties of CID 170957948?
CID 170957948 has a molecular weight of 194.08 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170957948 is sourced from PubChem (CID 170957948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).