calcium;7,7-dimethyloctanoate;7-methyloctanoate

C19H36CaO4 — CID 56843801

IUPACcalcium;7,7-dimethyloctanoate;7-methyloctanoate
SMILESCC(C)(C)CCCCCC(=O)[O-].CC(C)CCCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/C10H20O2.C9H18O2.Ca/c1-10(2,3)8-6-4-5-7-9(11)12;1-8(2)6-4-3-5-7-9(10)11;/h4-8H2,1-3H3,(H,11,12);8H,3-7H2,1-2H3,(H,10,11);/q;;+2/p-2
InChIKeyBFVRVRCVTBJVJQ-UHFFFAOYSA-L
MW368.57 g/mol
LogP2.69
Rot. Bonds11

About calcium;7,7-dimethyloctanoate;7-methyloctanoate

calcium;7,7-dimethyloctanoate;7-methyloctanoate (PubChem CID 56843801) has the molecular formula C19H36CaO4 and a molecular weight of 368.57 g/mol. Its IUPAC name is calcium;7,7-dimethyloctanoate;7-methyloctanoate.

Molecular Properties

Compound Namecalcium;7,7-dimethyloctanoate;7-methyloctanoate
PubChem CID56843801
Molecular FormulaC19H36CaO4
Molecular Weight368.57 g/mol
Exact Mass368.22
IUPAC Namecalcium;7,7-dimethyloctanoate;7-methyloctanoate
SMILESCC(C)(C)CCCCCC(=O)[O-].CC(C)CCCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/C10H20O2.C9H18O2.Ca/c1-10(2,3)8-6-4-5-7-9(11)12;1-8(2)6-4-3-5-7-9(10)11;/h4-8H2,1-3H3,(H,11,12);8H,3-7H2,1-2H3,(H,10,11);/q;;+2/p-2
InChIKeyBFVRVRCVTBJVJQ-UHFFFAOYSA-L
XLogP2.69
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.57
LogP ≤ 52.69
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

4,4-dimethylpentanoate;manganese(2+);6-methylheptanoate
CID 23469993
calcium bis(16-methylheptadecanoate)
CID 6453880
calcium;6,6-dimethylheptanoate;8,8-dimethylnonanoate
CID 56844065
7,7-dimethyloctanoate
CID 21225528
sodium 13-methyltetradecanoate
CID 44515571
bis(7,7-dimethyloctanoate);manganese(2+)
CID 22315822
tetrakis(7-methyloctanoate);zirconium(4+)
CID 57346765
tetrakis(7,7-dimethyloctanoate);molybdenum(4+)
CID 161322125
azanium 19,19-dimethylicosanoate
CID 141464670
6,6-dimethylheptanoic acid;7-methyloctanoic acid
CID 158485923
CID 173015886
CID 173015886
6-methylheptanoate;rubidium(1+)
CID 88757744

Frequently Asked Questions

What is the IUPAC name of calcium;7,7-dimethyloctanoate;7-methyloctanoate?
The IUPAC name of calcium;7,7-dimethyloctanoate;7-methyloctanoate (CID 56843801) is calcium;7,7-dimethyloctanoate;7-methyloctanoate.
What is the SMILES notation for calcium;7,7-dimethyloctanoate;7-methyloctanoate?
The canonical SMILES for calcium;7,7-dimethyloctanoate;7-methyloctanoate is CC(C)(C)CCCCCC(=O)[O-].CC(C)CCCCCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium;7,7-dimethyloctanoate;7-methyloctanoate?
The InChIKey is BFVRVRCVTBJVJQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H20O2.C9H18O2.Ca/c1-10(2,3)8-6-4-5-7-9(11)12;1-8(2)6-4-3-5-7-9(10)11;/h4-8H2,1-3H3,(H,11,12);8H,3-7H2,1-2H3,(H,10,11);/q;;+2/p-2.
What are the key properties of calcium;7,7-dimethyloctanoate;7-methyloctanoate?
calcium;7,7-dimethyloctanoate;7-methyloctanoate has a molecular weight of 368.57 g/mol, XLogP of 2.69, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;7,7-dimethyloctanoate;7-methyloctanoate is sourced from PubChem (CID 56843801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).