CID 90812906

C20H33BNO2 — CID 90812906

IUPAC—
SMILESCC(C)(C)C(C)(C)O[B]c1cccc(OCCCN2CCCC2)c1
InChIInChI=1S/C20H33BNO2/c1-19(2,3)20(4,5)24-21-17-10-8-11-18(16-17)23-15-9-14-22-12-6-7-13-22/h8,10-11,16H,6-7,9,12-15H2,1-5H3
InChIKeyREYUOMJOKCHYSU-UHFFFAOYSA-N
MW330.30 g/mol
LogP3.64
Rot. Bonds8

About CID 90812906

CID 90812906 (PubChem CID 90812906) has the molecular formula C20H33BNO2 and a molecular weight of 330.30 g/mol.

Molecular Properties

Compound NameCID 90812906
PubChem CID90812906
Molecular FormulaC20H33BNO2
Molecular Weight330.30 g/mol
Exact Mass330.26
IUPAC Name—
SMILESCC(C)(C)C(C)(C)O[B]c1cccc(OCCCN2CCCC2)c1
InChIInChI=1S/C20H33BNO2/c1-19(2,3)20(4,5)24-21-17-10-8-11-18(16-17)23-15-9-14-22-12-6-7-13-22/h8,10-11,16H,6-7,9,12-15H2,1-5H3
InChIKeyREYUOMJOKCHYSU-UHFFFAOYSA-N
XLogP3.64
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 90812906?
The IUPAC name of CID 90812906 (CID 90812906) is not available.
What is the SMILES notation for CID 90812906?
The canonical SMILES for CID 90812906 is CC(C)(C)C(C)(C)O[B]c1cccc(OCCCN2CCCC2)c1.
What is the InChIKey of CID 90812906?
The InChIKey is REYUOMJOKCHYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BNO2/c1-19(2,3)20(4,5)24-21-17-10-8-11-18(16-17)23-15-9-14-22-12-6-7-13-22/h8,10-11,16H,6-7,9,12-15H2,1-5H3.
What are the key properties of CID 90812906?
CID 90812906 has a molecular weight of 330.30 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90812906 is sourced from PubChem (CID 90812906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).