CID 89328351

C6H11BO2 — CID 89328351

IUPAC—
SMILES[B]C(CC)C(=O)OCC
InChIInChI=1S/C6H11BO2/c1-3-5(7)6(8)9-4-2/h5H,3-4H2,1-2H3
InChIKeyWCKKBFXCZHYDMR-UHFFFAOYSA-N
MW125.96 g/mol
LogP0.92
Rot. Bonds3

About CID 89328351

CID 89328351 (PubChem CID 89328351) has the molecular formula C6H11BO2 and a molecular weight of 125.96 g/mol.

Molecular Properties

Compound NameCID 89328351
PubChem CID89328351
Molecular FormulaC6H11BO2
Molecular Weight125.96 g/mol
Exact Mass126.09
IUPAC Name—
SMILES[B]C(CC)C(=O)OCC
InChIInChI=1S/C6H11BO2/c1-3-5(7)6(8)9-4-2/h5H,3-4H2,1-2H3
InChIKeyWCKKBFXCZHYDMR-UHFFFAOYSA-N
XLogP0.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.96
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 89378962
CID 89378962
ethyl 2-hydroxybutanoate
CID 521365
ethyl 2-ethylbutanoate;λ2-stannane
CID 175348208
ethyl 2,3-dimethylpentanoate
CID 55255239
sodium;ethyl 2-ethylbutanoate;hydride
CID 174848178
ethane;ethyl 2-methylbutanoate
CID 144747106
diethyl 2,3-difluorobutanedioate
CID 12868425
diethyl (2S,3R)-2,3-dichlorobutanedioate
CID 13402517
ethyl 2,2-bis(sulfanyl)acetate
CID 21446775
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
diethyl 2-methylpropanedioate;zirconium
CID 174876844
ethyl 2-methoxybutanoate
CID 59767959

Frequently Asked Questions

What is the IUPAC name of CID 89328351?
The IUPAC name of CID 89328351 (CID 89328351) is not available.
What is the SMILES notation for CID 89328351?
The canonical SMILES for CID 89328351 is [B]C(CC)C(=O)OCC.
What is the InChIKey of CID 89328351?
The InChIKey is WCKKBFXCZHYDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BO2/c1-3-5(7)6(8)9-4-2/h5H,3-4H2,1-2H3.
What are the key properties of CID 89328351?
CID 89328351 has a molecular weight of 125.96 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89328351 is sourced from PubChem (CID 89328351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).