CID 123742939

C14H28BO — CID 123742939

IUPAC—
SMILESCCC(C)CC(C)CC(C[B]O)C1CCC1
InChIInChI=1S/C14H28BO/c1-4-11(2)8-12(3)9-14(10-15-16)13-6-5-7-13/h11-14,16H,4-10H2,1-3H3
InChIKeyWPRBJGWDMIUFOK-UHFFFAOYSA-N
MW223.19 g/mol
LogP3.89
Rot. Bonds8

About CID 123742939

CID 123742939 (PubChem CID 123742939) has the molecular formula C14H28BO and a molecular weight of 223.19 g/mol.

Molecular Properties

Compound NameCID 123742939
PubChem CID123742939
Molecular FormulaC14H28BO
Molecular Weight223.19 g/mol
Exact Mass223.22
IUPAC Name—
SMILESCCC(C)CC(C)CC(C[B]O)C1CCC1
InChIInChI=1S/C14H28BO/c1-4-11(2)8-12(3)9-14(10-15-16)13-6-5-7-13/h11-14,16H,4-10H2,1-3H3
InChIKeyWPRBJGWDMIUFOK-UHFFFAOYSA-N
XLogP3.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 53.89
H-Bond Donors ≤ 51
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 123742939?
The IUPAC name of CID 123742939 (CID 123742939) is not available.
What is the SMILES notation for CID 123742939?
The canonical SMILES for CID 123742939 is CCC(C)CC(C)CC(C[B]O)C1CCC1.
What is the InChIKey of CID 123742939?
The InChIKey is WPRBJGWDMIUFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28BO/c1-4-11(2)8-12(3)9-14(10-15-16)13-6-5-7-13/h11-14,16H,4-10H2,1-3H3.
What are the key properties of CID 123742939?
CID 123742939 has a molecular weight of 223.19 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123742939 is sourced from PubChem (CID 123742939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).