CID 59870082

C9H18BO2 — CID 59870082

IUPAC—
SMILESC[B][C@@H]1O[C@H](COC)C(C)C1C
InChIInChI=1S/C9H18BO2/c1-6-7(2)9(10-3)12-8(6)5-11-4/h6-9H,5H2,1-4H3/t6?,7?,8-,9-/m1/s1
InChIKeyOAGGYGZTOCUSEH-GEPGNKONSA-N
MW169.05 g/mol
LogP1.38
Rot. Bonds3

About CID 59870082

CID 59870082 (PubChem CID 59870082) has the molecular formula C9H18BO2 and a molecular weight of 169.05 g/mol.

Molecular Properties

Compound NameCID 59870082
PubChem CID59870082
Molecular FormulaC9H18BO2
Molecular Weight169.05 g/mol
Exact Mass169.14
IUPAC Name—
SMILESC[B][C@@H]1O[C@H](COC)C(C)C1C
InChIInChI=1S/C9H18BO2/c1-6-7(2)9(10-3)12-8(6)5-11-4/h6-9H,5H2,1-4H3/t6?,7?,8-,9-/m1/s1
InChIKeyOAGGYGZTOCUSEH-GEPGNKONSA-N
XLogP1.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.05
LogP ≤ 51.38
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 59870082?
The IUPAC name of CID 59870082 (CID 59870082) is not available.
What is the SMILES notation for CID 59870082?
The canonical SMILES for CID 59870082 is C[B][C@@H]1O[C@H](COC)C(C)C1C.
What is the InChIKey of CID 59870082?
The InChIKey is OAGGYGZTOCUSEH-GEPGNKONSA-N. The full InChI is InChI=1S/C9H18BO2/c1-6-7(2)9(10-3)12-8(6)5-11-4/h6-9H,5H2,1-4H3/t6?,7?,8-,9-/m1/s1.
What are the key properties of CID 59870082?
CID 59870082 has a molecular weight of 169.05 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59870082 is sourced from PubChem (CID 59870082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).