barium(2+);decane;2-propan-2-ylpropanedioate

C16H30BaO4 — CID 175226108

IUPACbarium(2+);decane;2-propan-2-ylpropanedioate
SMILESCC(C)C(C(=O)[O-])C(=O)[O-].CCCCCCCCCC.[Ba+2]
InChIInChI=1S/C10H22.C6H10O4.Ba/c1-3-5-7-9-10-8-6-4-2;1-3(2)4(5(7)8)6(9)10;/h3-10H2,1-2H3;3-4H,1-2H3,(H,7,8)(H,9,10);/q;;+2/p-2
InChIKeyDDILWTGTKVPXOO-UHFFFAOYSA-L
MW423.74 g/mol
LogP1.52
Rot. Bonds10

About barium(2+);decane;2-propan-2-ylpropanedioate

barium(2+);decane;2-propan-2-ylpropanedioate (PubChem CID 175226108) has the molecular formula C16H30BaO4 and a molecular weight of 423.74 g/mol. Its IUPAC name is barium(2+);decane;2-propan-2-ylpropanedioate.

Molecular Properties

Compound Namebarium(2+);decane;2-propan-2-ylpropanedioate
PubChem CID175226108
Molecular FormulaC16H30BaO4
Molecular Weight423.74 g/mol
Exact Mass424.12
IUPAC Namebarium(2+);decane;2-propan-2-ylpropanedioate
SMILESCC(C)C(C(=O)[O-])C(=O)[O-].CCCCCCCCCC.[Ba+2]
InChIInChI=1S/C10H22.C6H10O4.Ba/c1-3-5-7-9-10-8-6-4-2;1-3(2)4(5(7)8)6(9)10;/h3-10H2,1-2H3;3-4H,1-2H3,(H,7,8)(H,9,10);/q;;+2/p-2
InChIKeyDDILWTGTKVPXOO-UHFFFAOYSA-L
XLogP1.52
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.74
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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2-butylnonanoate
CID 20977072
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Frequently Asked Questions

What is the IUPAC name of barium(2+);decane;2-propan-2-ylpropanedioate?
The IUPAC name of barium(2+);decane;2-propan-2-ylpropanedioate (CID 175226108) is barium(2+);decane;2-propan-2-ylpropanedioate.
What is the SMILES notation for barium(2+);decane;2-propan-2-ylpropanedioate?
The canonical SMILES for barium(2+);decane;2-propan-2-ylpropanedioate is CC(C)C(C(=O)[O-])C(=O)[O-].CCCCCCCCCC.[Ba+2].
What is the InChIKey of barium(2+);decane;2-propan-2-ylpropanedioate?
The InChIKey is DDILWTGTKVPXOO-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H22.C6H10O4.Ba/c1-3-5-7-9-10-8-6-4-2;1-3(2)4(5(7)8)6(9)10;/h3-10H2,1-2H3;3-4H,1-2H3,(H,7,8)(H,9,10);/q;;+2/p-2.
What are the key properties of barium(2+);decane;2-propan-2-ylpropanedioate?
barium(2+);decane;2-propan-2-ylpropanedioate has a molecular weight of 423.74 g/mol, XLogP of 1.52, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);decane;2-propan-2-ylpropanedioate is sourced from PubChem (CID 175226108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).