CID 153493638

C12H21BO3 — CID 153493638

IUPAC—
SMILES[B][C@@H]1O[C@@]2(CC(C)C)CO[C@H]1C2OC(C)C
InChIInChI=1S/C12H21BO3/c1-7(2)5-12-6-14-9(11(13)16-12)10(12)15-8(3)4/h7-11H,5-6H2,1-4H3/t9-,10?,11+,12-/m0/s1
InChIKeyDPMJHSYWEYCEJL-BEZGRXCVSA-N
MW224.11 g/mol
LogP1.49
Rot. Bonds4

About CID 153493638

CID 153493638 (PubChem CID 153493638) has the molecular formula C12H21BO3 and a molecular weight of 224.11 g/mol.

Molecular Properties

Compound NameCID 153493638
PubChem CID153493638
Molecular FormulaC12H21BO3
Molecular Weight224.11 g/mol
Exact Mass224.16
IUPAC Name—
SMILES[B][C@@H]1O[C@@]2(CC(C)C)CO[C@H]1C2OC(C)C
InChIInChI=1S/C12H21BO3/c1-7(2)5-12-6-14-9(11(13)16-12)10(12)15-8(3)4/h7-11H,5-6H2,1-4H3/t9-,10?,11+,12-/m0/s1
InChIKeyDPMJHSYWEYCEJL-BEZGRXCVSA-N
XLogP1.49
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.11
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 153493638?
The IUPAC name of CID 153493638 (CID 153493638) is not available.
What is the SMILES notation for CID 153493638?
The canonical SMILES for CID 153493638 is [B][C@@H]1O[C@@]2(CC(C)C)CO[C@H]1C2OC(C)C.
What is the InChIKey of CID 153493638?
The InChIKey is DPMJHSYWEYCEJL-BEZGRXCVSA-N. The full InChI is InChI=1S/C12H21BO3/c1-7(2)5-12-6-14-9(11(13)16-12)10(12)15-8(3)4/h7-11H,5-6H2,1-4H3/t9-,10?,11+,12-/m0/s1.
What are the key properties of CID 153493638?
CID 153493638 has a molecular weight of 224.11 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153493638 is sourced from PubChem (CID 153493638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).