CID 123913413

C13H20BO — CID 123913413

IUPAC—
SMILESCCO[B]C1=C2CCCCC2=C(C)CC1
InChIInChI=1S/C13H20BO/c1-3-15-14-13-9-8-10(2)11-6-4-5-7-12(11)13/h3-9H2,1-2H3
InChIKeyJGNNHBFFMPBFTD-UHFFFAOYSA-N
MW203.11 g/mol
LogP3.58
Rot. Bonds3

About CID 123913413

CID 123913413 (PubChem CID 123913413) has the molecular formula C13H20BO and a molecular weight of 203.11 g/mol.

Molecular Properties

Compound NameCID 123913413
PubChem CID123913413
Molecular FormulaC13H20BO
Molecular Weight203.11 g/mol
Exact Mass203.16
IUPAC Name—
SMILESCCO[B]C1=C2CCCCC2=C(C)CC1
InChIInChI=1S/C13H20BO/c1-3-15-14-13-9-8-10(2)11-6-4-5-7-12(11)13/h3-9H2,1-2H3
InChIKeyJGNNHBFFMPBFTD-UHFFFAOYSA-N
XLogP3.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.11
LogP ≤ 53.58
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 123913413?
The IUPAC name of CID 123913413 (CID 123913413) is not available.
What is the SMILES notation for CID 123913413?
The canonical SMILES for CID 123913413 is CCO[B]C1=C2CCCCC2=C(C)CC1.
What is the InChIKey of CID 123913413?
The InChIKey is JGNNHBFFMPBFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BO/c1-3-15-14-13-9-8-10(2)11-6-4-5-7-12(11)13/h3-9H2,1-2H3.
What are the key properties of CID 123913413?
CID 123913413 has a molecular weight of 203.11 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123913413 is sourced from PubChem (CID 123913413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).