CID 145132515

C11H13BO — CID 145132515

IUPAC—
SMILES[B]c1ccc(C(=O)C(C)(C)C)cc1
InChIInChI=1S/C11H13BO/c1-11(2,3)10(13)8-4-6-9(12)7-5-8/h4-7H,1-3H3
InChIKeyAASNAHSTBOQQIO-UHFFFAOYSA-N
MW172.04 g/mol
LogP1.71
Rot. Bonds1

About CID 145132515

CID 145132515 (PubChem CID 145132515) has the molecular formula C11H13BO and a molecular weight of 172.04 g/mol.

Molecular Properties

Compound NameCID 145132515
PubChem CID145132515
Molecular FormulaC11H13BO
Molecular Weight172.04 g/mol
Exact Mass172.11
IUPAC Name—
SMILES[B]c1ccc(C(=O)C(C)(C)C)cc1
InChIInChI=1S/C11H13BO/c1-11(2,3)10(13)8-4-6-9(12)7-5-8/h4-7H,1-3H3
InChIKeyAASNAHSTBOQQIO-UHFFFAOYSA-N
XLogP1.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.04
LogP ≤ 51.71
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

1-[4-[(E)-4-[4-(2,2-dimethylpropanoyl)phenyl]-2,2,5,5-tetramethylhex-3-en-3-yl]phenyl]-2,2-dimethylpropan-1-one
CID 15372819
1-[4-(4-acetylphenyl)phenyl]-2,2-dimethylpropan-1-one
CID 90181841
2,2-dimethyl-1-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]propan-1-one;ethane
CID 90692980
[3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2,2-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]propyl] 4-(2,2-dimethylpropanoyl)benzoate
CID 10843367
2,2-dimethyl-1-phenylpropan-1-one;1-(4-fluorophenyl)-2,2-dimethylpropan-1-one
CID 158594816
1-[4-[2-[4-(2,2-dimethylpropanoyl)phenoxy]ethoxy]phenyl]-2,2-dimethylpropan-1-one
CID 143868791
2,2-dimethyl-1-[4-(N-phenylanilino)phenyl]propan-1-one
CID 86015033
1-[4-[2-(dimethylamino)acetyl]phenyl]-2,2-dimethylpropan-1-one
CID 21490372
2,2-dimethyl-1-[4-(methylsulfanylamino)phenyl]propan-1-one
CID 142910674
1-[4-[4-(4-tert-butylphenoxy)phenoxy]phenyl]-2,2-dimethylpropan-1-one
CID 20643573
2,2-dimethyl-1-[4-[2-[4-(2-phenylethyl)phenyl]ethyl]phenyl]propan-1-one
CID 155310115
2,2-dimethyl-1-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenyl]propan-1-one
CID 155206857

Frequently Asked Questions

What is the IUPAC name of CID 145132515?
The IUPAC name of CID 145132515 (CID 145132515) is not available.
What is the SMILES notation for CID 145132515?
The canonical SMILES for CID 145132515 is [B]c1ccc(C(=O)C(C)(C)C)cc1.
What is the InChIKey of CID 145132515?
The InChIKey is AASNAHSTBOQQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BO/c1-11(2,3)10(13)8-4-6-9(12)7-5-8/h4-7H,1-3H3.
What are the key properties of CID 145132515?
CID 145132515 has a molecular weight of 172.04 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145132515 is sourced from PubChem (CID 145132515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).