CID 177145780

C17H26BO2 — CID 177145780

IUPAC—
SMILESC=CC(C)(O)C(C)(C)O[B]C(C)CCc1ccccc1
InChIInChI=1S/C17H26BO2/c1-6-17(5,19)16(3,4)20-18-14(2)12-13-15-10-8-7-9-11-15/h6-11,14,19H,1,12-13H2,2-5H3
InChIKeyURQVHHMRLOBTKM-UHFFFAOYSA-N
MW273.20 g/mol
LogP3.78
Rot. Bonds8

About CID 177145780

CID 177145780 (PubChem CID 177145780) has the molecular formula C17H26BO2 and a molecular weight of 273.20 g/mol.

Molecular Properties

Compound NameCID 177145780
PubChem CID177145780
Molecular FormulaC17H26BO2
Molecular Weight273.20 g/mol
Exact Mass273.20
IUPAC Name—
SMILESC=CC(C)(O)C(C)(C)O[B]C(C)CCc1ccccc1
InChIInChI=1S/C17H26BO2/c1-6-17(5,19)16(3,4)20-18-14(2)12-13-15-10-8-7-9-11-15/h6-11,14,19H,1,12-13H2,2-5H3
InChIKeyURQVHHMRLOBTKM-UHFFFAOYSA-N
XLogP3.78
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 177145780?
The IUPAC name of CID 177145780 (CID 177145780) is not available.
What is the SMILES notation for CID 177145780?
The canonical SMILES for CID 177145780 is C=CC(C)(O)C(C)(C)O[B]C(C)CCc1ccccc1.
What is the InChIKey of CID 177145780?
The InChIKey is URQVHHMRLOBTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BO2/c1-6-17(5,19)16(3,4)20-18-14(2)12-13-15-10-8-7-9-11-15/h6-11,14,19H,1,12-13H2,2-5H3.
What are the key properties of CID 177145780?
CID 177145780 has a molecular weight of 273.20 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177145780 is sourced from PubChem (CID 177145780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).