CID 153454132

C12H21BO4 — CID 153454132

IUPAC—
SMILES[B][C@@H]1O[C@]2([C@H](C)OC)C(OC)[C@@H]1OCC2(C)C
InChIInChI=1S/C12H21BO4/c1-7(14-4)12-9(15-5)8(10(13)17-12)16-6-11(12,2)3/h7-10H,6H2,1-5H3/t7-,8-,9?,10+,12+/m0/s1
InChIKeyAMJMOCVYXGAEOD-MIJSFWFNSA-N
MW240.11 g/mol
LogP0.72
Rot. Bonds3

About CID 153454132

CID 153454132 (PubChem CID 153454132) has the molecular formula C12H21BO4 and a molecular weight of 240.11 g/mol.

Molecular Properties

Compound NameCID 153454132
PubChem CID153454132
Molecular FormulaC12H21BO4
Molecular Weight240.11 g/mol
Exact Mass240.15
IUPAC Name—
SMILES[B][C@@H]1O[C@]2([C@H](C)OC)C(OC)[C@@H]1OCC2(C)C
InChIInChI=1S/C12H21BO4/c1-7(14-4)12-9(15-5)8(10(13)17-12)16-6-11(12,2)3/h7-10H,6H2,1-5H3/t7-,8-,9?,10+,12+/m0/s1
InChIKeyAMJMOCVYXGAEOD-MIJSFWFNSA-N
XLogP0.72
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.11
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 153454132?
The IUPAC name of CID 153454132 (CID 153454132) is not available.
What is the SMILES notation for CID 153454132?
The canonical SMILES for CID 153454132 is [B][C@@H]1O[C@]2([C@H](C)OC)C(OC)[C@@H]1OCC2(C)C.
What is the InChIKey of CID 153454132?
The InChIKey is AMJMOCVYXGAEOD-MIJSFWFNSA-N. The full InChI is InChI=1S/C12H21BO4/c1-7(14-4)12-9(15-5)8(10(13)17-12)16-6-11(12,2)3/h7-10H,6H2,1-5H3/t7-,8-,9?,10+,12+/m0/s1.
What are the key properties of CID 153454132?
CID 153454132 has a molecular weight of 240.11 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153454132 is sourced from PubChem (CID 153454132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).