CID 174269640

C12H18BO — CID 174269640

IUPAC—
SMILESCCCC[B]Cc1ccc(OC)cc1
InChIInChI=1S/C12H18BO/c1-3-4-9-13-10-11-5-7-12(14-2)8-6-11/h5-8H,3-4,9-10H2,1-2H3
InChIKeyNZAFHNLUYVXICX-UHFFFAOYSA-N
MW189.09 g/mol
LogP3.12
Rot. Bonds6

About CID 174269640

CID 174269640 (PubChem CID 174269640) has the molecular formula C12H18BO and a molecular weight of 189.09 g/mol.

Molecular Properties

Compound NameCID 174269640
PubChem CID174269640
Molecular FormulaC12H18BO
Molecular Weight189.09 g/mol
Exact Mass189.15
IUPAC Name—
SMILESCCCC[B]Cc1ccc(OC)cc1
InChIInChI=1S/C12H18BO/c1-3-4-9-13-10-11-5-7-12(14-2)8-6-11/h5-8H,3-4,9-10H2,1-2H3
InChIKeyNZAFHNLUYVXICX-UHFFFAOYSA-N
XLogP3.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.09
LogP ≤ 53.12
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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Frequently Asked Questions

What is the IUPAC name of CID 174269640?
The IUPAC name of CID 174269640 (CID 174269640) is not available.
What is the SMILES notation for CID 174269640?
The canonical SMILES for CID 174269640 is CCCC[B]Cc1ccc(OC)cc1.
What is the InChIKey of CID 174269640?
The InChIKey is NZAFHNLUYVXICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BO/c1-3-4-9-13-10-11-5-7-12(14-2)8-6-11/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of CID 174269640?
CID 174269640 has a molecular weight of 189.09 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174269640 is sourced from PubChem (CID 174269640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).