CID 58083608

C9H15BO2 — CID 58083608

IUPAC—
SMILES[B][C@@H]1C(=C)[C@H](CO)[C@@H](C)[C@@]1(C)O
InChIInChI=1S/C9H15BO2/c1-5-7(4-11)6(2)9(3,12)8(5)10/h6-8,11-12H,1,4H2,2-3H3/t6-,7+,8-,9-/m1/s1
InChIKeyJVUFRWPWZKFCSZ-BZNPZCIMSA-N
MW166.03 g/mol
LogP0.51
Rot. Bonds1

About CID 58083608

CID 58083608 (PubChem CID 58083608) has the molecular formula C9H15BO2 and a molecular weight of 166.03 g/mol.

Molecular Properties

Compound NameCID 58083608
PubChem CID58083608
Molecular FormulaC9H15BO2
Molecular Weight166.03 g/mol
Exact Mass166.12
IUPAC Name—
SMILES[B][C@@H]1C(=C)[C@H](CO)[C@@H](C)[C@@]1(C)O
InChIInChI=1S/C9H15BO2/c1-5-7(4-11)6(2)9(3,12)8(5)10/h6-8,11-12H,1,4H2,2-3H3/t6-,7+,8-,9-/m1/s1
InChIKeyJVUFRWPWZKFCSZ-BZNPZCIMSA-N
XLogP0.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.03
LogP ≤ 50.51
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of CID 58083608?
The IUPAC name of CID 58083608 (CID 58083608) is not available.
What is the SMILES notation for CID 58083608?
The canonical SMILES for CID 58083608 is [B][C@@H]1C(=C)[C@H](CO)[C@@H](C)[C@@]1(C)O.
What is the InChIKey of CID 58083608?
The InChIKey is JVUFRWPWZKFCSZ-BZNPZCIMSA-N. The full InChI is InChI=1S/C9H15BO2/c1-5-7(4-11)6(2)9(3,12)8(5)10/h6-8,11-12H,1,4H2,2-3H3/t6-,7+,8-,9-/m1/s1.
What are the key properties of CID 58083608?
CID 58083608 has a molecular weight of 166.03 g/mol, XLogP of 0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58083608 is sourced from PubChem (CID 58083608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).