sodium;benzene;butanoate

C10H13NaO2 — CID 160864894

IUPACsodium;benzene;butanoate
SMILESCCCC(=O)[O-].[Na+].c1ccccc1
InChIInChI=1S/C6H6.C4H8O2.Na/c1-2-4-6-5-3-1;1-2-3-4(5)6;/h1-6H;2-3H2,1H3,(H,5,6);/q;;+1/p-1
InChIKeyZLQWZHNEQSTMBA-UHFFFAOYSA-M
MW188.20 g/mol
LogP-1.77
Rot. Bonds2

About sodium;benzene;butanoate

sodium;benzene;butanoate (PubChem CID 160864894) has the molecular formula C10H13NaO2 and a molecular weight of 188.20 g/mol. Its IUPAC name is sodium;benzene;butanoate.

Molecular Properties

Compound Namesodium;benzene;butanoate
PubChem CID160864894
Molecular FormulaC10H13NaO2
Molecular Weight188.20 g/mol
Exact Mass188.08
IUPAC Namesodium;benzene;butanoate
SMILESCCCC(=O)[O-].[Na+].c1ccccc1
InChIInChI=1S/C6H6.C4H8O2.Na/c1-2-4-6-5-3-1;1-2-3-4(5)6;/h1-6H;2-3H2,1H3,(H,5,6);/q;;+1/p-1
InChIKeyZLQWZHNEQSTMBA-UHFFFAOYSA-M
XLogP-1.77
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 5-1.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

disodium;butanoate;hydroxide
CID 173219323
butanoate;ytterbium(2+)
CID 88777454
strontium butanoate
CID 19035288
butanoate;bis(rhodium(3+))
CID 173415846
silver butanoate
CID 14944495
tetrapotassium;butanoate
CID 140982885
butanoate;tin(4+)
CID 159447903
potassium butanoate
CID 23677461
magnesium butanoate
CID 6453218
butanoate;silicon(4+);titanium(4+)
CID 158800899
butanoate;titanium(2+);acetate
CID 87845450
butanoate;titanium(4+);acetate
CID 159866524

Frequently Asked Questions

What is the IUPAC name of sodium;benzene;butanoate?
The IUPAC name of sodium;benzene;butanoate (CID 160864894) is sodium;benzene;butanoate.
What is the SMILES notation for sodium;benzene;butanoate?
The canonical SMILES for sodium;benzene;butanoate is CCCC(=O)[O-].[Na+].c1ccccc1.
What is the InChIKey of sodium;benzene;butanoate?
The InChIKey is ZLQWZHNEQSTMBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6.C4H8O2.Na/c1-2-4-6-5-3-1;1-2-3-4(5)6;/h1-6H;2-3H2,1H3,(H,5,6);/q;;+1/p-1.
What are the key properties of sodium;benzene;butanoate?
sodium;benzene;butanoate has a molecular weight of 188.20 g/mol, XLogP of -1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzene;butanoate is sourced from PubChem (CID 160864894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).