sodium butan-2-olate

C4H9NaO — CID 23663649

IUPACsodium butan-2-olate
SMILESCCC(C)[O-].[Na+]
InChIInChI=1S/C4H9O.Na/c1-3-4(2)5;/h4H,3H2,1-2H3;/q-1;+1
InChIKeyVSCLJRSWEGZJNY-UHFFFAOYSA-N
MW96.11 g/mol
LogP-2.85
Rot. Bonds1

About sodium butan-2-olate

sodium butan-2-olate (PubChem CID 23663649) has the molecular formula C4H9NaO and a molecular weight of 96.11 g/mol. Its IUPAC name is sodium butan-2-olate.

Molecular Properties

Compound Namesodium butan-2-olate
PubChem CID23663649
Molecular FormulaC4H9NaO
Molecular Weight96.11 g/mol
Exact Mass96.06
IUPAC Namesodium butan-2-olate
SMILESCCC(C)[O-].[Na+]
InChIInChI=1S/C4H9O.Na/c1-3-4(2)5;/h4H,3H2,1-2H3;/q-1;+1
InChIKeyVSCLJRSWEGZJNY-UHFFFAOYSA-N
XLogP-2.85
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.11
LogP ≤ 5-2.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-Methoxypropane
CID 11721
2-Propanol, sodium salt (1:1)
CID 10920443
2-Methoxybutane
CID 23238
Sodium 3-pentoxide
CID 23676382
(2R)-2-Methoxybutane
CID 642401
Lithium sec-butoxide
CID 23689932
Natrium-isopropylalkoholat
CID 23691797
Potassium 1-methylpropoxide
CID 23694743
Ethyl-ethanol sulphide
CID 91502732
Sodium isopropoxide sodium isopropoxide
CID 129827026
Dimethylgallium isopropoxide
CID 129868720
Isopropyl methyl-d3-ether
CID 141478

Frequently Asked Questions

What is the IUPAC name of sodium butan-2-olate?
The IUPAC name of sodium butan-2-olate (CID 23663649) is sodium butan-2-olate.
What is the SMILES notation for sodium butan-2-olate?
The canonical SMILES for sodium butan-2-olate is CCC(C)[O-].[Na+].
What is the InChIKey of sodium butan-2-olate?
The InChIKey is VSCLJRSWEGZJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9O.Na/c1-3-4(2)5;/h4H,3H2,1-2H3;/q-1;+1.
What are the key properties of sodium butan-2-olate?
sodium butan-2-olate has a molecular weight of 96.11 g/mol, XLogP of -2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium butan-2-olate is sourced from PubChem (CID 23663649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).