barium(2+);2-heptyl-2-propan-2-ylpropanedioic acid;hydride

C13H26BaO4 — CID 174968789

IUPACbarium(2+);2-heptyl-2-propan-2-ylpropanedioic acid;hydride
SMILESCCCCCCCC(C(=O)O)(C(=O)O)C(C)C.[Ba+2].[H-].[H-]
InChIInChI=1S/C13H24O4.Ba.2H/c1-4-5-6-7-8-9-13(10(2)3,11(14)15)12(16)17;;;/h10H,4-9H2,1-3H3,(H,14,15)(H,16,17);;;/q;+2;2*-1
InChIKeyMZTGHTYHWBPZDZ-UHFFFAOYSA-N
MW383.68 g/mol
LogP3.00
Rot. Bonds9

About barium(2+);2-heptyl-2-propan-2-ylpropanedioic acid;hydride

barium(2+);2-heptyl-2-propan-2-ylpropanedioic acid;hydride (PubChem CID 174968789) has the molecular formula C13H26BaO4 and a molecular weight of 383.68 g/mol. Its IUPAC name is barium(2+);2-heptyl-2-propan-2-ylpropanedioic acid;hydride.

Molecular Properties

Compound Namebarium(2+);2-heptyl-2-propan-2-ylpropanedioic acid;hydride
PubChem CID174968789
Molecular FormulaC13H26BaO4
Molecular Weight383.68 g/mol
Exact Mass384.09
IUPAC Namebarium(2+);2-heptyl-2-propan-2-ylpropanedioic acid;hydride
SMILESCCCCCCCC(C(=O)O)(C(=O)O)C(C)C.[Ba+2].[H-].[H-]
InChIInChI=1S/C13H24O4.Ba.2H/c1-4-5-6-7-8-9-13(10(2)3,11(14)15)12(16)17;;;/h10H,4-9H2,1-3H3,(H,14,15)(H,16,17);;;/q;+2;2*-1
InChIKeyMZTGHTYHWBPZDZ-UHFFFAOYSA-N
XLogP3.00
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.68
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

magnesium;hydride;2-nonyl-2-propan-2-ylpropanedioic acid
CID 174967661
2-propan-2-yl-2-prop-2-enoyloctadecanoic acid
CID 142714216
lithium;potassium;2-heptyl-2-propan-2-ylpropanedioate
CID 139411544
barium(2+);2-dodecyl-2-hexylpropanedioic acid;hydride
CID 174968898
2-hydroxy-2-propan-2-yloctadecanoic acid
CID 88541048
calcium;2-dodecyl-2-heptylpropanedioic acid;hydride
CID 174968518
2-butyl-2-dodecan-5-ylpropanedioic acid
CID 156789109
magnesium;2-decyl-2-dodecylpropanedioic acid;hydride
CID 174968666
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339

Frequently Asked Questions

What is the IUPAC name of barium(2+);2-heptyl-2-propan-2-ylpropanedioic acid;hydride?
The IUPAC name of barium(2+);2-heptyl-2-propan-2-ylpropanedioic acid;hydride (CID 174968789) is barium(2+);2-heptyl-2-propan-2-ylpropanedioic acid;hydride.
What is the SMILES notation for barium(2+);2-heptyl-2-propan-2-ylpropanedioic acid;hydride?
The canonical SMILES for barium(2+);2-heptyl-2-propan-2-ylpropanedioic acid;hydride is CCCCCCCC(C(=O)O)(C(=O)O)C(C)C.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);2-heptyl-2-propan-2-ylpropanedioic acid;hydride?
The InChIKey is MZTGHTYHWBPZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4.Ba.2H/c1-4-5-6-7-8-9-13(10(2)3,11(14)15)12(16)17;;;/h10H,4-9H2,1-3H3,(H,14,15)(H,16,17);;;/q;+2;2*-1.
What are the key properties of barium(2+);2-heptyl-2-propan-2-ylpropanedioic acid;hydride?
barium(2+);2-heptyl-2-propan-2-ylpropanedioic acid;hydride has a molecular weight of 383.68 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);2-heptyl-2-propan-2-ylpropanedioic acid;hydride is sourced from PubChem (CID 174968789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).