CID 140753518

C12H24BNO4 — CID 140753518

IUPAC—
SMILES[B][C@@H]1O[C@H](COC)C(OC)[C@@H]1OCC(CC)CN
InChIInChI=1S/C12H24BNO4/c1-4-8(5-14)6-17-11-10(16-3)9(7-15-2)18-12(11)13/h8-12H,4-7,14H2,1-3H3/t8?,9-,10?,11+,12-/m1/s1
InChIKeyVXLSLRGRNCYKFJ-MNRJGNLVSA-N
MW257.14 g/mol
LogP-0.09
Rot. Bonds8

About CID 140753518

CID 140753518 (PubChem CID 140753518) has the molecular formula C12H24BNO4 and a molecular weight of 257.14 g/mol.

Molecular Properties

Compound NameCID 140753518
PubChem CID140753518
Molecular FormulaC12H24BNO4
Molecular Weight257.14 g/mol
Exact Mass257.18
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC)C(OC)[C@@H]1OCC(CC)CN
InChIInChI=1S/C12H24BNO4/c1-4-8(5-14)6-17-11-10(16-3)9(7-15-2)18-12(11)13/h8-12H,4-7,14H2,1-3H3/t8?,9-,10?,11+,12-/m1/s1
InChIKeyVXLSLRGRNCYKFJ-MNRJGNLVSA-N
XLogP-0.09
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.14
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 140753518?
The IUPAC name of CID 140753518 (CID 140753518) is not available.
What is the SMILES notation for CID 140753518?
The canonical SMILES for CID 140753518 is [B][C@@H]1O[C@H](COC)C(OC)[C@@H]1OCC(CC)CN.
What is the InChIKey of CID 140753518?
The InChIKey is VXLSLRGRNCYKFJ-MNRJGNLVSA-N. The full InChI is InChI=1S/C12H24BNO4/c1-4-8(5-14)6-17-11-10(16-3)9(7-15-2)18-12(11)13/h8-12H,4-7,14H2,1-3H3/t8?,9-,10?,11+,12-/m1/s1.
What are the key properties of CID 140753518?
CID 140753518 has a molecular weight of 257.14 g/mol, XLogP of -0.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140753518 is sourced from PubChem (CID 140753518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).