CID 87803025

C9H18BO3 — CID 87803025

IUPAC—
SMILESC=CCO[B]OC(C)(C)C(C)(C)O
InChIInChI=1S/C9H18BO3/c1-6-7-12-10-13-9(4,5)8(2,3)11/h6,11H,1,7H2,2-5H3
InChIKeyHNDWGTUQLLTPGR-UHFFFAOYSA-N
MW185.05 g/mol
LogP1.29
Rot. Bonds6

About CID 87803025

CID 87803025 (PubChem CID 87803025) has the molecular formula C9H18BO3 and a molecular weight of 185.05 g/mol.

Molecular Properties

Compound NameCID 87803025
PubChem CID87803025
Molecular FormulaC9H18BO3
Molecular Weight185.05 g/mol
Exact Mass185.13
IUPAC Name—
SMILESC=CCO[B]OC(C)(C)C(C)(C)O
InChIInChI=1S/C9H18BO3/c1-6-7-12-10-13-9(4,5)8(2,3)11/h6,11H,1,7H2,2-5H3
InChIKeyHNDWGTUQLLTPGR-UHFFFAOYSA-N
XLogP1.29
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.05
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 87803025?
The IUPAC name of CID 87803025 (CID 87803025) is not available.
What is the SMILES notation for CID 87803025?
The canonical SMILES for CID 87803025 is C=CCO[B]OC(C)(C)C(C)(C)O.
What is the InChIKey of CID 87803025?
The InChIKey is HNDWGTUQLLTPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BO3/c1-6-7-12-10-13-9(4,5)8(2,3)11/h6,11H,1,7H2,2-5H3.
What are the key properties of CID 87803025?
CID 87803025 has a molecular weight of 185.05 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87803025 is sourced from PubChem (CID 87803025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).