CID 20645300

C7H13BO — CID 20645300

IUPAC—
SMILES[B]C1CC(C)C(CC)O1
InChIInChI=1S/C7H13BO/c1-3-6-5(2)4-7(8)9-6/h5-7H,3-4H2,1-2H3
InChIKeyNHXHOGSWNWQKKB-UHFFFAOYSA-N
MW123.99 g/mol
LogP1.32
Rot. Bonds1

About CID 20645300

CID 20645300 (PubChem CID 20645300) has the molecular formula C7H13BO and a molecular weight of 123.99 g/mol.

Molecular Properties

Compound NameCID 20645300
PubChem CID20645300
Molecular FormulaC7H13BO
Molecular Weight123.99 g/mol
Exact Mass124.11
IUPAC Name—
SMILES[B]C1CC(C)C(CC)O1
InChIInChI=1S/C7H13BO/c1-3-6-5(2)4-7(8)9-6/h5-7H,3-4H2,1-2H3
InChIKeyNHXHOGSWNWQKKB-UHFFFAOYSA-N
XLogP1.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.99
LogP ≤ 51.32
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 20645300?
The IUPAC name of CID 20645300 (CID 20645300) is not available.
What is the SMILES notation for CID 20645300?
The canonical SMILES for CID 20645300 is [B]C1CC(C)C(CC)O1.
What is the InChIKey of CID 20645300?
The InChIKey is NHXHOGSWNWQKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BO/c1-3-6-5(2)4-7(8)9-6/h5-7H,3-4H2,1-2H3.
What are the key properties of CID 20645300?
CID 20645300 has a molecular weight of 123.99 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20645300 is sourced from PubChem (CID 20645300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).