CID 123401071

C17H26BNO6 — CID 123401071

IUPAC—
SMILES[B]C(=O)CCC(C)(CC)OCCC(C)(C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C17H26BNO6/c1-5-17(4,9-8-12(18)20)24-11-10-16(2,3)15(23)25-19-13(21)6-7-14(19)22/h6-7,21-22H,5,8-11H2,1-4H3
InChIKeyYLKWKZKMTFLTJM-UHFFFAOYSA-N
MW351.21 g/mol
LogP1.93
Rot. Bonds10

About CID 123401071

CID 123401071 (PubChem CID 123401071) has the molecular formula C17H26BNO6 and a molecular weight of 351.21 g/mol.

Molecular Properties

Compound NameCID 123401071
PubChem CID123401071
Molecular FormulaC17H26BNO6
Molecular Weight351.21 g/mol
Exact Mass351.19
IUPAC Name—
SMILES[B]C(=O)CCC(C)(CC)OCCC(C)(C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C17H26BNO6/c1-5-17(4,9-8-12(18)20)24-11-10-16(2,3)15(23)25-19-13(21)6-7-14(19)22/h6-7,21-22H,5,8-11H2,1-4H3
InChIKeyYLKWKZKMTFLTJM-UHFFFAOYSA-N
XLogP1.93
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 123401071?
The IUPAC name of CID 123401071 (CID 123401071) is not available.
What is the SMILES notation for CID 123401071?
The canonical SMILES for CID 123401071 is [B]C(=O)CCC(C)(CC)OCCC(C)(C)C(=O)On1c(O)ccc1O.
What is the InChIKey of CID 123401071?
The InChIKey is YLKWKZKMTFLTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO6/c1-5-17(4,9-8-12(18)20)24-11-10-16(2,3)15(23)25-19-13(21)6-7-14(19)22/h6-7,21-22H,5,8-11H2,1-4H3.
What are the key properties of CID 123401071?
CID 123401071 has a molecular weight of 351.21 g/mol, XLogP of 1.93, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123401071 is sourced from PubChem (CID 123401071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).