CID 165101068

C15H28B2O2 — CID 165101068

IUPAC—
SMILES[B]C1C[C@@H](C)[C@@H](CC)O1.[B]C1C[C@H](C)[C@@](C)(CC)O1
InChIInChI=1S/C8H15BO.C7H13BO/c1-4-8(3)6(2)5-7(9)10-8;1-3-6-5(2)4-7(8)9-6/h6-7H,4-5H2,1-3H3;5-7H,3-4H2,1-2H3/t6-,7?,8+;5-,6-,7?/m01/s1
InChIKeyCCKKZDALKKAHCE-HOMHLYLTSA-N
MW262.01 g/mol
LogP3.02
Rot. Bonds2

About CID 165101068

CID 165101068 (PubChem CID 165101068) has the molecular formula C15H28B2O2 and a molecular weight of 262.01 g/mol.

Molecular Properties

Compound NameCID 165101068
PubChem CID165101068
Molecular FormulaC15H28B2O2
Molecular Weight262.01 g/mol
Exact Mass262.23
IUPAC Name—
SMILES[B]C1C[C@@H](C)[C@@H](CC)O1.[B]C1C[C@H](C)[C@@](C)(CC)O1
InChIInChI=1S/C8H15BO.C7H13BO/c1-4-8(3)6(2)5-7(9)10-8;1-3-6-5(2)4-7(8)9-6/h6-7H,4-5H2,1-3H3;5-7H,3-4H2,1-2H3/t6-,7?,8+;5-,6-,7?/m01/s1
InChIKeyCCKKZDALKKAHCE-HOMHLYLTSA-N
XLogP3.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.01
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 165101068?
The IUPAC name of CID 165101068 (CID 165101068) is not available.
What is the SMILES notation for CID 165101068?
The canonical SMILES for CID 165101068 is [B]C1C[C@@H](C)[C@@H](CC)O1.[B]C1C[C@H](C)[C@@](C)(CC)O1.
What is the InChIKey of CID 165101068?
The InChIKey is CCKKZDALKKAHCE-HOMHLYLTSA-N. The full InChI is InChI=1S/C8H15BO.C7H13BO/c1-4-8(3)6(2)5-7(9)10-8;1-3-6-5(2)4-7(8)9-6/h6-7H,4-5H2,1-3H3;5-7H,3-4H2,1-2H3/t6-,7?,8+;5-,6-,7?/m01/s1.
What are the key properties of CID 165101068?
CID 165101068 has a molecular weight of 262.01 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165101068 is sourced from PubChem (CID 165101068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).