CID 158822099

C12H18BO2 — CID 158822099

IUPAC—
SMILESCCCCCCc1ccccc1O[B]O
InChIInChI=1S/C12H18BO2/c1-2-3-4-5-8-11-9-6-7-10-12(11)15-13-14/h6-7,9-10,14H,2-5,8H2,1H3
InChIKeyKPGXQVOLUJLOPD-UHFFFAOYSA-N
MW205.09 g/mol
LogP2.71
Rot. Bonds7

About CID 158822099

CID 158822099 (PubChem CID 158822099) has the molecular formula C12H18BO2 and a molecular weight of 205.09 g/mol.

Molecular Properties

Compound NameCID 158822099
PubChem CID158822099
Molecular FormulaC12H18BO2
Molecular Weight205.09 g/mol
Exact Mass205.14
IUPAC Name—
SMILESCCCCCCc1ccccc1O[B]O
InChIInChI=1S/C12H18BO2/c1-2-3-4-5-8-11-9-6-7-10-12(11)15-13-14/h6-7,9-10,14H,2-5,8H2,1H3
InChIKeyKPGXQVOLUJLOPD-UHFFFAOYSA-N
XLogP2.71
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.09
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 14475097
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Frequently Asked Questions

What is the IUPAC name of CID 158822099?
The IUPAC name of CID 158822099 (CID 158822099) is not available.
What is the SMILES notation for CID 158822099?
The canonical SMILES for CID 158822099 is CCCCCCc1ccccc1O[B]O.
What is the InChIKey of CID 158822099?
The InChIKey is KPGXQVOLUJLOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BO2/c1-2-3-4-5-8-11-9-6-7-10-12(11)15-13-14/h6-7,9-10,14H,2-5,8H2,1H3.
What are the key properties of CID 158822099?
CID 158822099 has a molecular weight of 205.09 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158822099 is sourced from PubChem (CID 158822099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).