CID 70103153

C13H22BO2 — CID 70103153

IUPAC—
SMILESCCCCCCCc1ccccc1.O[B]O
InChIInChI=1S/C13H20.BH2O2/c1-2-3-4-5-7-10-13-11-8-6-9-12-13;2-1-3/h6,8-9,11-12H,2-5,7,10H2,1H3;2-3H
InChIKeyJZDGDCZJPDFCTR-UHFFFAOYSA-N
MW221.13 g/mol
LogP2.70
Rot. Bonds6

About CID 70103153

CID 70103153 (PubChem CID 70103153) has the molecular formula C13H22BO2 and a molecular weight of 221.13 g/mol.

Molecular Properties

Compound NameCID 70103153
PubChem CID70103153
Molecular FormulaC13H22BO2
Molecular Weight221.13 g/mol
Exact Mass221.17
IUPAC Name—
SMILESCCCCCCCc1ccccc1.O[B]O
InChIInChI=1S/C13H20.BH2O2/c1-2-3-4-5-7-10-13-11-8-6-9-12-13;2-1-3/h6,8-9,11-12H,2-5,7,10H2,1H3;2-3H
InChIKeyJZDGDCZJPDFCTR-UHFFFAOYSA-N
XLogP2.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.13
LogP ≤ 52.70
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of CID 70103153?
The IUPAC name of CID 70103153 (CID 70103153) is not available.
What is the SMILES notation for CID 70103153?
The canonical SMILES for CID 70103153 is CCCCCCCc1ccccc1.O[B]O.
What is the InChIKey of CID 70103153?
The InChIKey is JZDGDCZJPDFCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20.BH2O2/c1-2-3-4-5-7-10-13-11-8-6-9-12-13;2-1-3/h6,8-9,11-12H,2-5,7,10H2,1H3;2-3H.
What are the key properties of CID 70103153?
CID 70103153 has a molecular weight of 221.13 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70103153 is sourced from PubChem (CID 70103153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).