CID 162413876

C10H11BO — CID 162413876

IUPAC—
SMILES[B]CC(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C10H11BO/c1-7-3-8(2)5-9(4-7)10(12)6-11/h3-5H,6H2,1-2H3
InChIKeyHWLCTYKRBWXAJA-UHFFFAOYSA-N
MW158.01 g/mol
LogP2.07
Rot. Bonds2

About CID 162413876

CID 162413876 (PubChem CID 162413876) has the molecular formula C10H11BO and a molecular weight of 158.01 g/mol.

Molecular Properties

Compound NameCID 162413876
PubChem CID162413876
Molecular FormulaC10H11BO
Molecular Weight158.01 g/mol
Exact Mass158.09
IUPAC Name—
SMILES[B]CC(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C10H11BO/c1-7-3-8(2)5-9(4-7)10(12)6-11/h3-5H,6H2,1-2H3
InChIKeyHWLCTYKRBWXAJA-UHFFFAOYSA-N
XLogP2.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.01
LogP ≤ 52.07
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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CID 88929951
1,3-bis(3,5-dimethylphenyl)propan-1-one
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bis(3,5-dimethylphenyl)methanone
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4-(3,5-dimethylphenyl)-4-oxobutanal
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1-(3-amino-5-methylphenyl)propan-1-one
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1-(3,5-dimethylphenyl)-2-propan-2-yloxyethanone
CID 115785051
2-(tert-butylamino)-1-(3,5-dimethylphenyl)ethanone
CID 116588763
1-(3,5-dimethylphenyl)-2-propan-2-ylsulfanylethanone
CID 65134221
5-(3,5-dimethylphenyl)-3-methyl-5-oxopentanoic acid
CID 2758615
1-(3,5-dimethylphenyl)-3-methylhexan-1-one
CID 114968692
2-(4-bromophenyl)-1-(3,5-dimethylphenyl)ethanone
CID 63411866
1-(3,5-dimethylphenyl)hex-5-yn-1-one
CID 115798384

Frequently Asked Questions

What is the IUPAC name of CID 162413876?
The IUPAC name of CID 162413876 (CID 162413876) is not available.
What is the SMILES notation for CID 162413876?
The canonical SMILES for CID 162413876 is [B]CC(=O)c1cc(C)cc(C)c1.
What is the InChIKey of CID 162413876?
The InChIKey is HWLCTYKRBWXAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BO/c1-7-3-8(2)5-9(4-7)10(12)6-11/h3-5H,6H2,1-2H3.
What are the key properties of CID 162413876?
CID 162413876 has a molecular weight of 158.01 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162413876 is sourced from PubChem (CID 162413876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).