CID 154669639

C12H28BKO3 — CID 154669639

IUPAC—
SMILESCC(C)(O)C(C)(C)O.CC(C)C(C)(C)O.[B-].[K+]
InChIInChI=1S/C6H14O2.C6H14O.B.K/c1-5(2,7)6(3,4)8;1-5(2)6(3,4)7;;/h7-8H,1-4H3;5,7H,1-4H3;;/q;;-1;+1
InChIKeyLNIUQWQZPRJYSD-UHFFFAOYSA-N
MW270.26 g/mol
LogP-1.44
Rot. Bonds2

About CID 154669639

CID 154669639 (PubChem CID 154669639) has the molecular formula C12H28BKO3 and a molecular weight of 270.26 g/mol.

Molecular Properties

Compound NameCID 154669639
PubChem CID154669639
Molecular FormulaC12H28BKO3
Molecular Weight270.26 g/mol
Exact Mass270.18
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O.CC(C)C(C)(C)O.[B-].[K+]
InChIInChI=1S/C6H14O2.C6H14O.B.K/c1-5(2,7)6(3,4)8;1-5(2)6(3,4)7;;/h7-8H,1-4H3;5,7H,1-4H3;;/q;;-1;+1
InChIKeyLNIUQWQZPRJYSD-UHFFFAOYSA-N
XLogP-1.44
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 5-1.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 154669639 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 154669639?
The IUPAC name of CID 154669639 (CID 154669639) is not available.
What is the SMILES notation for CID 154669639?
The canonical SMILES for CID 154669639 is CC(C)(O)C(C)(C)O.CC(C)C(C)(C)O.[B-].[K+].
What is the InChIKey of CID 154669639?
The InChIKey is LNIUQWQZPRJYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.C6H14O.B.K/c1-5(2,7)6(3,4)8;1-5(2)6(3,4)7;;/h7-8H,1-4H3;5,7H,1-4H3;;/q;;-1;+1.
What are the key properties of CID 154669639?
CID 154669639 has a molecular weight of 270.26 g/mol, XLogP of -1.44, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154669639 is sourced from PubChem (CID 154669639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).