CID 162253239

C15H22BO — CID 162253239

IUPAC—
SMILESCc1cc(C(=O)C(C)C)ccc1CC(C)C.[B]
InChIInChI=1S/C15H22O.B/c1-10(2)8-13-6-7-14(9-12(13)5)15(16)11(3)4;/h6-7,9-11H,8H2,1-5H3;
InChIKeyXJPZWGDUVIKNGY-UHFFFAOYSA-N
MW229.15 g/mol
LogP3.65
Rot. Bonds4

About CID 162253239

CID 162253239 (PubChem CID 162253239) has the molecular formula C15H22BO and a molecular weight of 229.15 g/mol.

Molecular Properties

Compound NameCID 162253239
PubChem CID162253239
Molecular FormulaC15H22BO
Molecular Weight229.15 g/mol
Exact Mass229.18
IUPAC Name—
SMILESCc1cc(C(=O)C(C)C)ccc1CC(C)C.[B]
InChIInChI=1S/C15H22O.B/c1-10(2)8-13-6-7-14(9-12(13)5)15(16)11(3)4;/h6-7,9-11H,8H2,1-5H3;
InChIKeyXJPZWGDUVIKNGY-UHFFFAOYSA-N
XLogP3.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.15
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 162253239?
The IUPAC name of CID 162253239 (CID 162253239) is not available.
What is the SMILES notation for CID 162253239?
The canonical SMILES for CID 162253239 is Cc1cc(C(=O)C(C)C)ccc1CC(C)C.[B].
What is the InChIKey of CID 162253239?
The InChIKey is XJPZWGDUVIKNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O.B/c1-10(2)8-13-6-7-14(9-12(13)5)15(16)11(3)4;/h6-7,9-11H,8H2,1-5H3;.
What are the key properties of CID 162253239?
CID 162253239 has a molecular weight of 229.15 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162253239 is sourced from PubChem (CID 162253239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).