CID 153300959

C6H11BO — CID 153300959

IUPAC—
SMILES[B]CCC(=O)CCC
InChIInChI=1S/C6H11BO/c1-2-3-6(8)4-5-7/h2-5H2,1H3
InChIKeySMAKQRSQEHTRQT-UHFFFAOYSA-N
MW109.96 g/mol
LogP1.33
Rot. Bonds4

About CID 153300959

CID 153300959 (PubChem CID 153300959) has the molecular formula C6H11BO and a molecular weight of 109.96 g/mol.

Molecular Properties

Compound NameCID 153300959
PubChem CID153300959
Molecular FormulaC6H11BO
Molecular Weight109.96 g/mol
Exact Mass110.09
IUPAC Name—
SMILES[B]CCC(=O)CCC
InChIInChI=1S/C6H11BO/c1-2-3-6(8)4-5-7/h2-5H2,1H3
InChIKeySMAKQRSQEHTRQT-UHFFFAOYSA-N
XLogP1.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.96
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 153300959?
The IUPAC name of CID 153300959 (CID 153300959) is not available.
What is the SMILES notation for CID 153300959?
The canonical SMILES for CID 153300959 is [B]CCC(=O)CCC.
What is the InChIKey of CID 153300959?
The InChIKey is SMAKQRSQEHTRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BO/c1-2-3-6(8)4-5-7/h2-5H2,1H3.
What are the key properties of CID 153300959?
CID 153300959 has a molecular weight of 109.96 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153300959 is sourced from PubChem (CID 153300959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).