CID 158709876

C15H21BO — CID 158709876

IUPAC—
SMILES[B]C(CC(=O)CCc1ccccc1)CC(C)C
InChIInChI=1S/C15H21BO/c1-12(2)10-14(16)11-15(17)9-8-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3
InChIKeyJVKCAZANLJVZLA-UHFFFAOYSA-N
MW228.14 g/mol
LogP3.58
Rot. Bonds7

About CID 158709876

CID 158709876 (PubChem CID 158709876) has the molecular formula C15H21BO and a molecular weight of 228.14 g/mol.

Molecular Properties

Compound NameCID 158709876
PubChem CID158709876
Molecular FormulaC15H21BO
Molecular Weight228.14 g/mol
Exact Mass228.17
IUPAC Name—
SMILES[B]C(CC(=O)CCc1ccccc1)CC(C)C
InChIInChI=1S/C15H21BO/c1-12(2)10-14(16)11-15(17)9-8-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3
InChIKeyJVKCAZANLJVZLA-UHFFFAOYSA-N
XLogP3.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.14
LogP ≤ 53.58
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

6-amino-5-methyl-1-phenylhexan-3-one
CID 116596581
5-methyl-1-phenyloctan-3-one
CID 62622474
5-fluoro-1-phenylheptan-3-one
CID 134845186
methanamine;1-phenylpentan-3-one
CID 167492251
[3-methyl-1-(3-phenylpropanoylamino)butyl]boronic acid
CID 3744655
8-methyl-1-phenyl-7-propan-2-ylnonan-3-one
CID 167622753
4-bromo-1-phenylpentan-3-one
CID 121216753
4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 22574938
N-(1-cyano-3-methylbutyl)-3-phenylpropanamide
CID 112511365
4-hydroxy-1-phenylhexan-3-one
CID 103453087
1-(4-tert-butylphenyl)-5-phenylpentan-3-one
CID 71658450
4-methylpentan-2-yl 5-phenylpentanoate
CID 91691729

Frequently Asked Questions

What is the IUPAC name of CID 158709876?
The IUPAC name of CID 158709876 (CID 158709876) is not available.
What is the SMILES notation for CID 158709876?
The canonical SMILES for CID 158709876 is [B]C(CC(=O)CCc1ccccc1)CC(C)C.
What is the InChIKey of CID 158709876?
The InChIKey is JVKCAZANLJVZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BO/c1-12(2)10-14(16)11-15(17)9-8-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3.
What are the key properties of CID 158709876?
CID 158709876 has a molecular weight of 228.14 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158709876 is sourced from PubChem (CID 158709876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).