CID 58433854

C9H15BO2 — CID 58433854

IUPAC—
SMILES[B][C@H]1C=CCC(COC)(OC)C1
InChIInChI=1S/C9H15BO2/c1-11-7-9(12-2)5-3-4-8(10)6-9/h3-4,8H,5-7H2,1-2H3/t8-,9?/m0/s1
InChIKeySKIRRUJRZQEPGX-IENPIDJESA-N
MW166.03 g/mol
LogP1.33
Rot. Bonds3

About CID 58433854

CID 58433854 (PubChem CID 58433854) has the molecular formula C9H15BO2 and a molecular weight of 166.03 g/mol.

Molecular Properties

Compound NameCID 58433854
PubChem CID58433854
Molecular FormulaC9H15BO2
Molecular Weight166.03 g/mol
Exact Mass166.12
IUPAC Name—
SMILES[B][C@H]1C=CCC(COC)(OC)C1
InChIInChI=1S/C9H15BO2/c1-11-7-9(12-2)5-3-4-8(10)6-9/h3-4,8H,5-7H2,1-2H3/t8-,9?/m0/s1
InChIKeySKIRRUJRZQEPGX-IENPIDJESA-N
XLogP1.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.03
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 11217496
CID 11217496
CID 174077683
CID 174077683
CID 72755603
CID 72755603
CID 162735116
CID 162735116

Frequently Asked Questions

What is the IUPAC name of CID 58433854?
The IUPAC name of CID 58433854 (CID 58433854) is not available.
What is the SMILES notation for CID 58433854?
The canonical SMILES for CID 58433854 is [B][C@H]1C=CCC(COC)(OC)C1.
What is the InChIKey of CID 58433854?
The InChIKey is SKIRRUJRZQEPGX-IENPIDJESA-N. The full InChI is InChI=1S/C9H15BO2/c1-11-7-9(12-2)5-3-4-8(10)6-9/h3-4,8H,5-7H2,1-2H3/t8-,9?/m0/s1.
What are the key properties of CID 58433854?
CID 58433854 has a molecular weight of 166.03 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58433854 is sourced from PubChem (CID 58433854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).