CID 123803713

C22H36B — CID 123803713

IUPAC—
SMILESC=CC1C#CC(C)=C([B]CC(C)C(C)CC(C)C)CCC1CC
InChIInChI=1S/C22H36B/c1-8-20-11-10-17(5)22(13-12-21(20)9-2)23-15-19(7)18(6)14-16(3)4/h8,16,18-21H,1,9,12-15H2,2-7H3
InChIKeyBTDKKTCUSJGREL-UHFFFAOYSA-N
MW311.34 g/mol
LogP6.33
Rot. Bonds8

About CID 123803713

CID 123803713 (PubChem CID 123803713) has the molecular formula C22H36B and a molecular weight of 311.34 g/mol.

Molecular Properties

Compound NameCID 123803713
PubChem CID123803713
Molecular FormulaC22H36B
Molecular Weight311.34 g/mol
Exact Mass311.29
IUPAC Name—
SMILESC=CC1C#CC(C)=C([B]CC(C)C(C)CC(C)C)CCC1CC
InChIInChI=1S/C22H36B/c1-8-20-11-10-17(5)22(13-12-21(20)9-2)23-15-19(7)18(6)14-16(3)4/h8,16,18-21H,1,9,12-15H2,2-7H3
InChIKeyBTDKKTCUSJGREL-UHFFFAOYSA-N
XLogP6.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.34
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 123803713?
The IUPAC name of CID 123803713 (CID 123803713) is not available.
What is the SMILES notation for CID 123803713?
The canonical SMILES for CID 123803713 is C=CC1C#CC(C)=C([B]CC(C)C(C)CC(C)C)CCC1CC.
What is the InChIKey of CID 123803713?
The InChIKey is BTDKKTCUSJGREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36B/c1-8-20-11-10-17(5)22(13-12-21(20)9-2)23-15-19(7)18(6)14-16(3)4/h8,16,18-21H,1,9,12-15H2,2-7H3.
What are the key properties of CID 123803713?
CID 123803713 has a molecular weight of 311.34 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123803713 is sourced from PubChem (CID 123803713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).