CID 134978779

C8H17BKO3 — CID 134978779

IUPAC—
SMILESCC(C)C(C)(C)O[B-]1OCCO1.[K+]
InChIInChI=1S/C8H17BO3.K/c1-7(2)8(3,4)12-9-10-5-6-11-9;/h7H,5-6H2,1-4H3;/q-1;+1
InChIKeySQKCDJCYNWVNMG-UHFFFAOYSA-N
MW211.13 g/mol
LogP-1.53
Rot. Bonds3

About CID 134978779

CID 134978779 (PubChem CID 134978779) has the molecular formula C8H17BKO3 and a molecular weight of 211.13 g/mol.

Molecular Properties

Compound NameCID 134978779
PubChem CID134978779
Molecular FormulaC8H17BKO3
Molecular Weight211.13 g/mol
Exact Mass211.09
IUPAC Name—
SMILESCC(C)C(C)(C)O[B-]1OCCO1.[K+]
InChIInChI=1S/C8H17BO3.K/c1-7(2)8(3,4)12-9-10-5-6-11-9;/h7H,5-6H2,1-4H3;/q-1;+1
InChIKeySQKCDJCYNWVNMG-UHFFFAOYSA-N
XLogP-1.53
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.13
LogP ≤ 5-1.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134978779?
The IUPAC name of CID 134978779 (CID 134978779) is not available.
What is the SMILES notation for CID 134978779?
The canonical SMILES for CID 134978779 is CC(C)C(C)(C)O[B-]1OCCO1.[K+].
What is the InChIKey of CID 134978779?
The InChIKey is SQKCDJCYNWVNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BO3.K/c1-7(2)8(3,4)12-9-10-5-6-11-9;/h7H,5-6H2,1-4H3;/q-1;+1.
What are the key properties of CID 134978779?
CID 134978779 has a molecular weight of 211.13 g/mol, XLogP of -1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134978779 is sourced from PubChem (CID 134978779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).