3-methylbutan-2-olate

C5H11O- — CID 22496794

IUPAC3-methylbutan-2-olate
SMILESCC(C)C(C)[O-]
InChIInChI=1S/C5H11O/c1-4(2)5(3)6/h4-5H,1-3H3/q-1
InChIKeyDNQDLYNHMRBFFJ-UHFFFAOYSA-N
MW87.14 g/mol
LogP0.39
Rot. Bonds1

About 3-methylbutan-2-olate

3-methylbutan-2-olate (PubChem CID 22496794) has the molecular formula C5H11O- and a molecular weight of 87.14 g/mol. Its IUPAC name is 3-methylbutan-2-olate.

Molecular Properties

Compound Name3-methylbutan-2-olate
PubChem CID22496794
Molecular FormulaC5H11O-
Molecular Weight87.14 g/mol
Exact Mass87.08
IUPAC Name3-methylbutan-2-olate
SMILESCC(C)C(C)[O-]
InChIInChI=1S/C5H11O/c1-4(2)5(3)6/h4-5H,1-3H3/q-1
InChIKeyDNQDLYNHMRBFFJ-UHFFFAOYSA-N
XLogP0.39
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50087.14
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-olate?
The IUPAC name of 3-methylbutan-2-olate (CID 22496794) is 3-methylbutan-2-olate.
What is the SMILES notation for 3-methylbutan-2-olate?
The canonical SMILES for 3-methylbutan-2-olate is CC(C)C(C)[O-].
What is the InChIKey of 3-methylbutan-2-olate?
The InChIKey is DNQDLYNHMRBFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11O/c1-4(2)5(3)6/h4-5H,1-3H3/q-1.
What are the key properties of 3-methylbutan-2-olate?
3-methylbutan-2-olate has a molecular weight of 87.14 g/mol, XLogP of 0.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-olate is sourced from PubChem (CID 22496794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).