4,4-dimethylpentanoate;manganese(2+);6-methylheptanoate

C15H28MnO4 — CID 23469993

IUPAC4,4-dimethylpentanoate;manganese(2+);6-methylheptanoate
SMILESCC(C)(C)CCC(=O)[O-].CC(C)CCCCC(=O)[O-].[Mn+2]
InChIInChI=1S/C8H16O2.C7H14O2.Mn/c1-7(2)5-3-4-6-8(9)10;1-7(2,3)5-4-6(8)9;/h7H,3-6H2,1-2H3,(H,9,10);4-5H2,1-3H3,(H,8,9);/q;;+2/p-2
InChIKeyWVFHZCNASSSJJD-UHFFFAOYSA-L
MW327.32 g/mol
LogP1.51
Rot. Bonds7

About 4,4-dimethylpentanoate;manganese(2+);6-methylheptanoate

4,4-dimethylpentanoate;manganese(2+);6-methylheptanoate (PubChem CID 23469993) has the molecular formula C15H28MnO4 and a molecular weight of 327.32 g/mol. Its IUPAC name is 4,4-dimethylpentanoate;manganese(2+);6-methylheptanoate.

Molecular Properties

Compound Name4,4-dimethylpentanoate;manganese(2+);6-methylheptanoate
PubChem CID23469993
Molecular FormulaC15H28MnO4
Molecular Weight327.32 g/mol
Exact Mass327.14
IUPAC Name4,4-dimethylpentanoate;manganese(2+);6-methylheptanoate
SMILESCC(C)(C)CCC(=O)[O-].CC(C)CCCCC(=O)[O-].[Mn+2]
InChIInChI=1S/C8H16O2.C7H14O2.Mn/c1-7(2)5-3-4-6-8(9)10;1-7(2,3)5-4-6(8)9;/h7H,3-6H2,1-2H3,(H,9,10);4-5H2,1-3H3,(H,8,9);/q;;+2/p-2
InChIKeyWVFHZCNASSSJJD-UHFFFAOYSA-L
XLogP1.51
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

calcium;7,7-dimethyloctanoate;7-methyloctanoate
CID 56843801
calcium bis(16-methylheptadecanoate)
CID 6453880
6-methylheptanoate;rubidium(1+)
CID 88757744
tris(6-methylheptanoate);terbium(3+)
CID 175061376
mercury(1+);6-methylheptanoate
CID 175025687
tetrakis(7-methyloctanoate);zirconium(4+)
CID 57346765
sodium 13-methyltetradecanoate
CID 44515571
bis(7,7-dimethyloctanoate);manganese(2+)
CID 22315822
sodium 5-methylhexanoate
CID 58914873
calcium;6,6-dimethylheptanoate;8,8-dimethylnonanoate
CID 56844065
7,7-dimethyloctanoate
CID 21225528
antimony(3+);decanoate;bis(6-methylheptanoate)
CID 20517200

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylpentanoate;manganese(2+);6-methylheptanoate?
The IUPAC name of 4,4-dimethylpentanoate;manganese(2+);6-methylheptanoate (CID 23469993) is 4,4-dimethylpentanoate;manganese(2+);6-methylheptanoate.
What is the SMILES notation for 4,4-dimethylpentanoate;manganese(2+);6-methylheptanoate?
The canonical SMILES for 4,4-dimethylpentanoate;manganese(2+);6-methylheptanoate is CC(C)(C)CCC(=O)[O-].CC(C)CCCCC(=O)[O-].[Mn+2].
What is the InChIKey of 4,4-dimethylpentanoate;manganese(2+);6-methylheptanoate?
The InChIKey is WVFHZCNASSSJJD-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H16O2.C7H14O2.Mn/c1-7(2)5-3-4-6-8(9)10;1-7(2,3)5-4-6(8)9;/h7H,3-6H2,1-2H3,(H,9,10);4-5H2,1-3H3,(H,8,9);/q;;+2/p-2.
What are the key properties of 4,4-dimethylpentanoate;manganese(2+);6-methylheptanoate?
4,4-dimethylpentanoate;manganese(2+);6-methylheptanoate has a molecular weight of 327.32 g/mol, XLogP of 1.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpentanoate;manganese(2+);6-methylheptanoate is sourced from PubChem (CID 23469993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).