CID 91279808

C4H9BO2 — CID 91279808

IUPAC—
SMILESCCC(=O)O.[B]C
InChIInChI=1S/C3H6O2.CH3B/c1-2-3(4)5;1-2/h2H2,1H3,(H,4,5);1H3
InChIKeyDMXWPOJOHMCDKP-UHFFFAOYSA-N
MW99.93 g/mol
LogP0.68
Rot. Bonds1

About CID 91279808

CID 91279808 (PubChem CID 91279808) has the molecular formula C4H9BO2 and a molecular weight of 99.93 g/mol.

Molecular Properties

Compound NameCID 91279808
PubChem CID91279808
Molecular FormulaC4H9BO2
Molecular Weight99.93 g/mol
Exact Mass100.07
IUPAC Name—
SMILESCCC(=O)O.[B]C
InChIInChI=1S/C3H6O2.CH3B/c1-2-3(4)5;1-2/h2H2,1H3,(H,4,5);1H3
InChIKeyDMXWPOJOHMCDKP-UHFFFAOYSA-N
XLogP0.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.93
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 91279808?
The IUPAC name of CID 91279808 (CID 91279808) is not available.
What is the SMILES notation for CID 91279808?
The canonical SMILES for CID 91279808 is CCC(=O)O.[B]C.
What is the InChIKey of CID 91279808?
The InChIKey is DMXWPOJOHMCDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2.CH3B/c1-2-3(4)5;1-2/h2H2,1H3,(H,4,5);1H3.
What are the key properties of CID 91279808?
CID 91279808 has a molecular weight of 99.93 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91279808 is sourced from PubChem (CID 91279808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).