CID 169425922

C14H24BO2 — CID 169425922

IUPAC—
SMILESC.CC(C)Cc1ccc([C@H](C)C(=O)O)cc1.[B].[H][2H]
InChIInChI=1S/C13H18O2.CH4.B.H2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;;;/h4-7,9-10H,8H2,1-3H3,(H,14,15);1H4;;1H/t10-;;;/m0.../s1/i;;;1+1
InChIKeyPHIPJQSJVOYPFC-HJPYXFERSA-N
MW236.16 g/mol
LogP3.57
Rot. Bonds4

About CID 169425922

CID 169425922 (PubChem CID 169425922) has the molecular formula C14H24BO2 and a molecular weight of 236.16 g/mol.

Molecular Properties

Compound NameCID 169425922
PubChem CID169425922
Molecular FormulaC14H24BO2
Molecular Weight236.16 g/mol
Exact Mass236.19
IUPAC Name—
SMILESC.CC(C)Cc1ccc([C@H](C)C(=O)O)cc1.[B].[H][2H]
InChIInChI=1S/C13H18O2.CH4.B.H2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;;;/h4-7,9-10H,8H2,1-3H3,(H,14,15);1H4;;1H/t10-;;;/m0.../s1/i;;;1+1
InChIKeyPHIPJQSJVOYPFC-HJPYXFERSA-N
XLogP3.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.16
LogP ≤ 53.57
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 169425922?
The IUPAC name of CID 169425922 (CID 169425922) is not available.
What is the SMILES notation for CID 169425922?
The canonical SMILES for CID 169425922 is C.CC(C)Cc1ccc([C@H](C)C(=O)O)cc1.[B].[H][2H].
What is the InChIKey of CID 169425922?
The InChIKey is PHIPJQSJVOYPFC-HJPYXFERSA-N. The full InChI is InChI=1S/C13H18O2.CH4.B.H2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;;;/h4-7,9-10H,8H2,1-3H3,(H,14,15);1H4;;1H/t10-;;;/m0.../s1/i;;;1+1.
What are the key properties of CID 169425922?
CID 169425922 has a molecular weight of 236.16 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169425922 is sourced from PubChem (CID 169425922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).