barium(2+);2-(carboxylatomethoxy)butanoate

C6H8BaO5 — CID 87916357

IUPACbarium(2+);2-(carboxylatomethoxy)butanoate
SMILESCCC(OCC(=O)[O-])C(=O)[O-].[Ba+2]
InChIInChI=1S/C6H10O5.Ba/c1-2-4(6(9)10)11-3-5(7)8;/h4H,2-3H2,1H3,(H,7,8)(H,9,10);/q;+2/p-2
InChIKeyDCAZNIVXUGUTBJ-UHFFFAOYSA-L
MW297.45 g/mol
LogP-3.10
Rot. Bonds5

About barium(2+);2-(carboxylatomethoxy)butanoate

barium(2+);2-(carboxylatomethoxy)butanoate (PubChem CID 87916357) has the molecular formula C6H8BaO5 and a molecular weight of 297.45 g/mol. Its IUPAC name is barium(2+);2-(carboxylatomethoxy)butanoate.

Molecular Properties

Compound Namebarium(2+);2-(carboxylatomethoxy)butanoate
PubChem CID87916357
Molecular FormulaC6H8BaO5
Molecular Weight297.45 g/mol
Exact Mass297.94
IUPAC Namebarium(2+);2-(carboxylatomethoxy)butanoate
SMILESCCC(OCC(=O)[O-])C(=O)[O-].[Ba+2]
InChIInChI=1S/C6H10O5.Ba/c1-2-4(6(9)10)11-3-5(7)8;/h4H,2-3H2,1H3,(H,7,8)(H,9,10);/q;+2/p-2
InChIKeyDCAZNIVXUGUTBJ-UHFFFAOYSA-L
XLogP-3.10
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 5-3.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethoxybutanoate
CID 21321797
dipotassium;sodium;2-(carboxylatomethoxy)butanedioate
CID 172785567
dimagnesium bis(2-(carboxymethoxy)butanedioate)
CID 160715179
barium(2+);bis(2-methoxyacetate)
CID 88657250
2,2-diethoxyacetate
CID 22600241
2-acetyloxybutanoic acid
CID 13327294
potassium 2-icosa-5,8,11,14,17-pentaenoxybutanoate
CID 173108127
2-ethoxy-3-methylbutanoate
CID 23183641
(2S)-2-(4-methoxyphenoxy)butanoate
CID 7269180
2-(3,5-dihydroxyphenoxy)butanoate
CID 18940228
(2S)-2-(4-nitrophenoxy)butanoate
CID 7858570
potassium 2,2-diethoxyacetate
CID 87278402

Frequently Asked Questions

What is the IUPAC name of barium(2+);2-(carboxylatomethoxy)butanoate?
The IUPAC name of barium(2+);2-(carboxylatomethoxy)butanoate (CID 87916357) is barium(2+);2-(carboxylatomethoxy)butanoate.
What is the SMILES notation for barium(2+);2-(carboxylatomethoxy)butanoate?
The canonical SMILES for barium(2+);2-(carboxylatomethoxy)butanoate is CCC(OCC(=O)[O-])C(=O)[O-].[Ba+2].
What is the InChIKey of barium(2+);2-(carboxylatomethoxy)butanoate?
The InChIKey is DCAZNIVXUGUTBJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H10O5.Ba/c1-2-4(6(9)10)11-3-5(7)8;/h4H,2-3H2,1H3,(H,7,8)(H,9,10);/q;+2/p-2.
What are the key properties of barium(2+);2-(carboxylatomethoxy)butanoate?
barium(2+);2-(carboxylatomethoxy)butanoate has a molecular weight of 297.45 g/mol, XLogP of -3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);2-(carboxylatomethoxy)butanoate is sourced from PubChem (CID 87916357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).