CID 89060665

C6H11BO2 — CID 89060665

IUPAC—
SMILES[B]CC(C)C(=O)OCC
InChIInChI=1S/C6H11BO2/c1-3-9-6(8)5(2)4-7/h5H,3-4H2,1-2H3
InChIKeyRORVWYQUXCRUPO-UHFFFAOYSA-N
MW125.96 g/mol
LogP0.77
Rot. Bonds3

About CID 89060665

CID 89060665 (PubChem CID 89060665) has the molecular formula C6H11BO2 and a molecular weight of 125.96 g/mol.

Molecular Properties

Compound NameCID 89060665
PubChem CID89060665
Molecular FormulaC6H11BO2
Molecular Weight125.96 g/mol
Exact Mass126.09
IUPAC Name—
SMILES[B]CC(C)C(=O)OCC
InChIInChI=1S/C6H11BO2/c1-3-9-6(8)5(2)4-7/h5H,3-4H2,1-2H3
InChIKeyRORVWYQUXCRUPO-UHFFFAOYSA-N
XLogP0.77
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 ≤ 50.77
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

ethane;ethyl 2-methylbutanoate
CID 144747106
ethyl (2S)-3-bromo-2-methylpropanoate
CID 12730420
ethyl (2R,4S)-4-hydroxy-2-methylpentanoate
CID 163005989
ethyl 2-methylhexanoate
CID 12714009
ethyl (2R,4R)-2,4-dimethylhexanoate
CID 143853541
ethyl 3-(ethoxyamino)-2-methylpropanoate
CID 64974924
ethyl 2-hydroxypropanoate;ethyl 2-methylbutanoate
CID 175450958
ethane;4-ethoxy-3-methyl-4-oxobutanoic acid
CID 122506118
diethyl 2-methylpropanedioate;zirconium
CID 174876844
diethyl (2S)-2-methylpentanedioate
CID 89120789
ethyl 2-hydroxypropanoate;sulfane
CID 162209332
ethyl (2S)-2-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxypropanoate
CID 11218228

Frequently Asked Questions

What is the IUPAC name of CID 89060665?
The IUPAC name of CID 89060665 (CID 89060665) is not available.
What is the SMILES notation for CID 89060665?
The canonical SMILES for CID 89060665 is [B]CC(C)C(=O)OCC.
What is the InChIKey of CID 89060665?
The InChIKey is RORVWYQUXCRUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BO2/c1-3-9-6(8)5(2)4-7/h5H,3-4H2,1-2H3.
What are the key properties of CID 89060665?
CID 89060665 has a molecular weight of 125.96 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89060665 is sourced from PubChem (CID 89060665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).