CID 153493611

C13H23BO2 — CID 153493611

IUPAC—
SMILES[B][C@@H]1OCC2(CC(C)C)CO[C@@H]1[C@H]2C(C)C
InChIInChI=1S/C13H23BO2/c1-8(2)5-13-6-15-11(10(13)9(3)4)12(14)16-7-13/h8-12H,5-7H2,1-4H3/t10-,11-,12-,13?/m1/s1
InChIKeyOWLKKVUVCRYVED-PFGBXZAXSA-N
MW222.14 g/mol
LogP2.21
Rot. Bonds3

About CID 153493611

CID 153493611 (PubChem CID 153493611) has the molecular formula C13H23BO2 and a molecular weight of 222.14 g/mol.

Molecular Properties

Compound NameCID 153493611
PubChem CID153493611
Molecular FormulaC13H23BO2
Molecular Weight222.14 g/mol
Exact Mass222.18
IUPAC Name—
SMILES[B][C@@H]1OCC2(CC(C)C)CO[C@@H]1[C@H]2C(C)C
InChIInChI=1S/C13H23BO2/c1-8(2)5-13-6-15-11(10(13)9(3)4)12(14)16-7-13/h8-12H,5-7H2,1-4H3/t10-,11-,12-,13?/m1/s1
InChIKeyOWLKKVUVCRYVED-PFGBXZAXSA-N
XLogP2.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.14
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 153493611?
The IUPAC name of CID 153493611 (CID 153493611) is not available.
What is the SMILES notation for CID 153493611?
The canonical SMILES for CID 153493611 is [B][C@@H]1OCC2(CC(C)C)CO[C@@H]1[C@H]2C(C)C.
What is the InChIKey of CID 153493611?
The InChIKey is OWLKKVUVCRYVED-PFGBXZAXSA-N. The full InChI is InChI=1S/C13H23BO2/c1-8(2)5-13-6-15-11(10(13)9(3)4)12(14)16-7-13/h8-12H,5-7H2,1-4H3/t10-,11-,12-,13?/m1/s1.
What are the key properties of CID 153493611?
CID 153493611 has a molecular weight of 222.14 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153493611 is sourced from PubChem (CID 153493611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).