CID 163632533

C7H11BO3 — CID 163632533

IUPAC—
SMILES[B][C@H]1CC(OC)=C(COC)O1
InChIInChI=1S/C7H11BO3/c1-9-4-6-5(10-2)3-7(8)11-6/h7H,3-4H2,1-2H3/t7-/m1/s1
InChIKeyCQDKHNOMKYJHIX-SSDOTTSWSA-N
MW153.97 g/mol
LogP0.41
Rot. Bonds3

About CID 163632533

CID 163632533 (PubChem CID 163632533) has the molecular formula C7H11BO3 and a molecular weight of 153.97 g/mol.

Molecular Properties

Compound NameCID 163632533
PubChem CID163632533
Molecular FormulaC7H11BO3
Molecular Weight153.97 g/mol
Exact Mass154.08
IUPAC Name—
SMILES[B][C@H]1CC(OC)=C(COC)O1
InChIInChI=1S/C7H11BO3/c1-9-4-6-5(10-2)3-7(8)11-6/h7H,3-4H2,1-2H3/t7-/m1/s1
InChIKeyCQDKHNOMKYJHIX-SSDOTTSWSA-N
XLogP0.41
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.97
LogP ≤ 50.41
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 163632533?
The IUPAC name of CID 163632533 (CID 163632533) is not available.
What is the SMILES notation for CID 163632533?
The canonical SMILES for CID 163632533 is [B][C@H]1CC(OC)=C(COC)O1.
What is the InChIKey of CID 163632533?
The InChIKey is CQDKHNOMKYJHIX-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H11BO3/c1-9-4-6-5(10-2)3-7(8)11-6/h7H,3-4H2,1-2H3/t7-/m1/s1.
What are the key properties of CID 163632533?
CID 163632533 has a molecular weight of 153.97 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163632533 is sourced from PubChem (CID 163632533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).