CID 167508916

C12H28B2O5P+ — CID 167508916

IUPAC—
SMILESCC.COC.[B]/C(=C\[C@@H]1CCCO1)[P+](O)(O)OC.[B]C
InChIInChI=1S/C7H13BO4P.C2H6O.C2H6.CH3B/c1-11-13(9,10)7(8)5-6-3-2-4-12-6;1-3-2;2*1-2/h5-6,9-10H,2-4H2,1H3;1-2H3;1-2H3;1H3/q+1;;;/b7-5+;;;/t6-;;;/m0.../s1
InChIKeyHCZTZIQFEQPBQY-STCBKXDQSA-N
MW304.95 g/mol
LogP2.06
Rot. Bonds3

About CID 167508916

CID 167508916 (PubChem CID 167508916) has the molecular formula C12H28B2O5P+ and a molecular weight of 304.95 g/mol.

Molecular Properties

Compound NameCID 167508916
PubChem CID167508916
Molecular FormulaC12H28B2O5P+
Molecular Weight304.95 g/mol
Exact Mass305.19
IUPAC Name—
SMILESCC.COC.[B]/C(=C\[C@@H]1CCCO1)[P+](O)(O)OC.[B]C
InChIInChI=1S/C7H13BO4P.C2H6O.C2H6.CH3B/c1-11-13(9,10)7(8)5-6-3-2-4-12-6;1-3-2;2*1-2/h5-6,9-10H,2-4H2,1H3;1-2H3;1-2H3;1H3/q+1;;;/b7-5+;;;/t6-;;;/m0.../s1
InChIKeyHCZTZIQFEQPBQY-STCBKXDQSA-N
XLogP2.06
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.95
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167508916?
The IUPAC name of CID 167508916 (CID 167508916) is not available.
What is the SMILES notation for CID 167508916?
The canonical SMILES for CID 167508916 is CC.COC.[B]/C(=C\[C@@H]1CCCO1)[P+](O)(O)OC.[B]C.
What is the InChIKey of CID 167508916?
The InChIKey is HCZTZIQFEQPBQY-STCBKXDQSA-N. The full InChI is InChI=1S/C7H13BO4P.C2H6O.C2H6.CH3B/c1-11-13(9,10)7(8)5-6-3-2-4-12-6;1-3-2;2*1-2/h5-6,9-10H,2-4H2,1H3;1-2H3;1-2H3;1H3/q+1;;;/b7-5+;;;/t6-;;;/m0.../s1.
What are the key properties of CID 167508916?
CID 167508916 has a molecular weight of 304.95 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167508916 is sourced from PubChem (CID 167508916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).