CID 54213217

C11H16BO — CID 54213217

IUPAC—
SMILESCCCC[B]c1ccc(OC)cc1
InChIInChI=1S/C11H16BO/c1-3-4-9-12-10-5-7-11(13-2)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKeyQBKCYWQDYSICHK-UHFFFAOYSA-N
MW175.06 g/mol
LogP2.24
Rot. Bonds5

About CID 54213217

CID 54213217 (PubChem CID 54213217) has the molecular formula C11H16BO and a molecular weight of 175.06 g/mol.

Molecular Properties

Compound NameCID 54213217
PubChem CID54213217
Molecular FormulaC11H16BO
Molecular Weight175.06 g/mol
Exact Mass175.13
IUPAC Name—
SMILESCCCC[B]c1ccc(OC)cc1
InChIInChI=1S/C11H16BO/c1-3-4-9-12-10-5-7-11(13-2)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKeyQBKCYWQDYSICHK-UHFFFAOYSA-N
XLogP2.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.06
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 145063136
1-methoxy-4-nonan-5-ylbenzene
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CID 62608607
1-(2-bromohexyl)-4-methoxybenzene
CID 63543278
butoxy-bis(4-methoxyphenyl)phosphane
CID 12682356
1-[(2R)-hexan-2-yl]-4-methoxybenzene
CID 134898534
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CID 139652579

Frequently Asked Questions

What is the IUPAC name of CID 54213217?
The IUPAC name of CID 54213217 (CID 54213217) is not available.
What is the SMILES notation for CID 54213217?
The canonical SMILES for CID 54213217 is CCCC[B]c1ccc(OC)cc1.
What is the InChIKey of CID 54213217?
The InChIKey is QBKCYWQDYSICHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BO/c1-3-4-9-12-10-5-7-11(13-2)8-6-10/h5-8H,3-4,9H2,1-2H3.
What are the key properties of CID 54213217?
CID 54213217 has a molecular weight of 175.06 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54213217 is sourced from PubChem (CID 54213217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).