calcium;7,7-dimethyloctanoic acid;dinitrate;tetrahydrate

C10H28CaN2O12 — CID 172688261

IUPACcalcium;7,7-dimethyloctanoic acid;dinitrate;tetrahydrate
SMILESCC(C)(C)CCCCCC(=O)O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2]
InChIInChI=1S/C10H20O2.Ca.2NO3.4H2O/c1-10(2,3)8-6-4-5-7-9(11)12;;2*2-1(3)4;;;;/h4-8H2,1-3H3,(H,11,12);;;;4*1H2/q;+2;2*-1;;;;
InChIKeyBIDKXUQGQVGBFK-UHFFFAOYSA-N
MW408.41 g/mol
LogP-1.09
Rot. Bonds5

About calcium;7,7-dimethyloctanoic acid;dinitrate;tetrahydrate

calcium;7,7-dimethyloctanoic acid;dinitrate;tetrahydrate (PubChem CID 172688261) has the molecular formula C10H28CaN2O12 and a molecular weight of 408.41 g/mol. Its IUPAC name is calcium;7,7-dimethyloctanoic acid;dinitrate;tetrahydrate.

Molecular Properties

Compound Namecalcium;7,7-dimethyloctanoic acid;dinitrate;tetrahydrate
PubChem CID172688261
Molecular FormulaC10H28CaN2O12
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Namecalcium;7,7-dimethyloctanoic acid;dinitrate;tetrahydrate
SMILESCC(C)(C)CCCCCC(=O)O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2]
InChIInChI=1S/C10H20O2.Ca.2NO3.4H2O/c1-10(2,3)8-6-4-5-7-9(11)12;;2*2-1(3)4;;;;/h4-8H2,1-3H3,(H,11,12);;;;4*1H2/q;+2;2*-1;;;;
InChIKeyBIDKXUQGQVGBFK-UHFFFAOYSA-N
XLogP-1.09
TPSA295.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cerium;6,6-dimethylheptanoic acid;bis(8,8-dimethylnonanoic acid)
CID 56844010
6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc
CID 56844104
7,7-dimethyloctanoic acid;mercury
CID 159526990
7,7-dimethyloctanoic acid;hafnium
CID 174685338
6,6-dimethylheptanoic acid;7,7-dimethyloctanoic acid;iron
CID 56841408
alumane;7,7-dimethyloctanoic acid
CID 174339298
7,7-dimethyloctanoic acid;platinum
CID 174840120
6,6-dimethylheptanoic acid;7-methyloctanoic acid
CID 158485923
copper;7,7-dimethyloctanoic acid;6-methylheptanoic acid
CID 91844645
cerium;bis(7,7-dimethyloctanoic acid);8-methylnonanoic acid
CID 170846310
cobalt;7,7-dimethyloctanoic acid;7-methyloctanoic acid
CID 170845955
cobalt;7,7-dimethyloctanoic acid;6-methylheptanoic acid
CID 170845954

Frequently Asked Questions

What is the IUPAC name of calcium;7,7-dimethyloctanoic acid;dinitrate;tetrahydrate?
The IUPAC name of calcium;7,7-dimethyloctanoic acid;dinitrate;tetrahydrate (CID 172688261) is calcium;7,7-dimethyloctanoic acid;dinitrate;tetrahydrate.
What is the SMILES notation for calcium;7,7-dimethyloctanoic acid;dinitrate;tetrahydrate?
The canonical SMILES for calcium;7,7-dimethyloctanoic acid;dinitrate;tetrahydrate is CC(C)(C)CCCCCC(=O)O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2].
What is the InChIKey of calcium;7,7-dimethyloctanoic acid;dinitrate;tetrahydrate?
The InChIKey is BIDKXUQGQVGBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.Ca.2NO3.4H2O/c1-10(2,3)8-6-4-5-7-9(11)12;;2*2-1(3)4;;;;/h4-8H2,1-3H3,(H,11,12);;;;4*1H2/q;+2;2*-1;;;;.
What are the key properties of calcium;7,7-dimethyloctanoic acid;dinitrate;tetrahydrate?
calcium;7,7-dimethyloctanoic acid;dinitrate;tetrahydrate has a molecular weight of 408.41 g/mol, XLogP of -1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;7,7-dimethyloctanoic acid;dinitrate;tetrahydrate is sourced from PubChem (CID 172688261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).