CID 89171252

C7H13BO2 — CID 89171252

IUPAC—
SMILES[B]C1CC(C)C(COC)O1
InChIInChI=1S/C7H13BO2/c1-5-3-7(8)10-6(5)4-9-2/h5-7H,3-4H2,1-2H3
InChIKeyKLMZZJICFZOUJP-UHFFFAOYSA-N
MW139.99 g/mol
LogP0.55
Rot. Bonds2

About CID 89171252

CID 89171252 (PubChem CID 89171252) has the molecular formula C7H13BO2 and a molecular weight of 139.99 g/mol.

Molecular Properties

Compound NameCID 89171252
PubChem CID89171252
Molecular FormulaC7H13BO2
Molecular Weight139.99 g/mol
Exact Mass140.10
IUPAC Name—
SMILES[B]C1CC(C)C(COC)O1
InChIInChI=1S/C7H13BO2/c1-5-3-7(8)10-6(5)4-9-2/h5-7H,3-4H2,1-2H3
InChIKeyKLMZZJICFZOUJP-UHFFFAOYSA-N
XLogP0.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.99
LogP ≤ 50.55
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 89171252?
The IUPAC name of CID 89171252 (CID 89171252) is not available.
What is the SMILES notation for CID 89171252?
The canonical SMILES for CID 89171252 is [B]C1CC(C)C(COC)O1.
What is the InChIKey of CID 89171252?
The InChIKey is KLMZZJICFZOUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BO2/c1-5-3-7(8)10-6(5)4-9-2/h5-7H,3-4H2,1-2H3.
What are the key properties of CID 89171252?
CID 89171252 has a molecular weight of 139.99 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89171252 is sourced from PubChem (CID 89171252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).