bis(7,7-dimethyloctanoate);manganese(2+)

C20H38MnO4 — CID 22315822

IUPACbis(7,7-dimethyloctanoate);manganese(2+)
SMILESCC(C)(C)CCCCCC(=O)[O-].CC(C)(C)CCCCCC(=O)[O-].[Mn+2]
InChIInChI=1S/2C10H20O2.Mn/c2*1-10(2,3)8-6-4-5-7-9(11)12;/h2*4-8H2,1-3H3,(H,11,12);/q;;+2/p-2
InChIKeyBDPWLKPVAKYQNL-UHFFFAOYSA-L
MW397.46 g/mol
LogP3.46
Rot. Bonds10

About bis(7,7-dimethyloctanoate);manganese(2+)

bis(7,7-dimethyloctanoate);manganese(2+) (PubChem CID 22315822) has the molecular formula C20H38MnO4 and a molecular weight of 397.46 g/mol. Its IUPAC name is bis(7,7-dimethyloctanoate);manganese(2+).

Molecular Properties

Compound Namebis(7,7-dimethyloctanoate);manganese(2+)
PubChem CID22315822
Molecular FormulaC20H38MnO4
Molecular Weight397.46 g/mol
Exact Mass397.22
IUPAC Namebis(7,7-dimethyloctanoate);manganese(2+)
SMILESCC(C)(C)CCCCCC(=O)[O-].CC(C)(C)CCCCCC(=O)[O-].[Mn+2]
InChIInChI=1S/2C10H20O2.Mn/c2*1-10(2,3)8-6-4-5-7-9(11)12;/h2*4-8H2,1-3H3,(H,11,12);/q;;+2/p-2
InChIKeyBDPWLKPVAKYQNL-UHFFFAOYSA-L
XLogP3.46
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.46
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;6,6-dimethylheptanoate;8,8-dimethylnonanoate
CID 56844065
7,7-dimethyloctanoate
CID 21225528
tetrakis(7,7-dimethyloctanoate);molybdenum(4+)
CID 161322125
azanium 19,19-dimethylicosanoate
CID 141464670
CID 173015886
CID 173015886
7,7-dimethyloctanoate;niobium;borate
CID 175224154
bis(6,6-dimethylheptanoate);dimethyltin(2+)
CID 160545189
calcium;7,7-dimethyloctanoate;7-methyloctanoate
CID 56843801
calcium heptanedioate
CID 71587031
calcium undecanedioate
CID 140969229
calcium decanedioate
CID 11637296
tridecanedioate
CID 6994474

Frequently Asked Questions

What is the IUPAC name of bis(7,7-dimethyloctanoate);manganese(2+)?
The IUPAC name of bis(7,7-dimethyloctanoate);manganese(2+) (CID 22315822) is bis(7,7-dimethyloctanoate);manganese(2+).
What is the SMILES notation for bis(7,7-dimethyloctanoate);manganese(2+)?
The canonical SMILES for bis(7,7-dimethyloctanoate);manganese(2+) is CC(C)(C)CCCCCC(=O)[O-].CC(C)(C)CCCCCC(=O)[O-].[Mn+2].
What is the InChIKey of bis(7,7-dimethyloctanoate);manganese(2+)?
The InChIKey is BDPWLKPVAKYQNL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H20O2.Mn/c2*1-10(2,3)8-6-4-5-7-9(11)12;/h2*4-8H2,1-3H3,(H,11,12);/q;;+2/p-2.
What are the key properties of bis(7,7-dimethyloctanoate);manganese(2+)?
bis(7,7-dimethyloctanoate);manganese(2+) has a molecular weight of 397.46 g/mol, XLogP of 3.46, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7,7-dimethyloctanoate);manganese(2+) is sourced from PubChem (CID 22315822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).