calcium;6,6-dimethylheptanoate;8,8-dimethylnonanoate

C20H38CaO4 — CID 56844065

IUPACcalcium;6,6-dimethylheptanoate;8,8-dimethylnonanoate
SMILESCC(C)(C)CCCCC(=O)[O-].CC(C)(C)CCCCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/C11H22O2.C9H18O2.Ca/c1-11(2,3)9-7-5-4-6-8-10(12)13;1-9(2,3)7-5-4-6-8(10)11;/h4-9H2,1-3H3,(H,12,13);4-7H2,1-3H3,(H,10,11);/q;;+2/p-2
InChIKeyNWKDRBNPBFVGSQ-UHFFFAOYSA-L
MW382.60 g/mol
LogP3.09
Rot. Bonds10

About calcium;6,6-dimethylheptanoate;8,8-dimethylnonanoate

calcium;6,6-dimethylheptanoate;8,8-dimethylnonanoate (PubChem CID 56844065) has the molecular formula C20H38CaO4 and a molecular weight of 382.60 g/mol. Its IUPAC name is calcium;6,6-dimethylheptanoate;8,8-dimethylnonanoate.

Molecular Properties

Compound Namecalcium;6,6-dimethylheptanoate;8,8-dimethylnonanoate
PubChem CID56844065
Molecular FormulaC20H38CaO4
Molecular Weight382.60 g/mol
Exact Mass382.24
IUPAC Namecalcium;6,6-dimethylheptanoate;8,8-dimethylnonanoate
SMILESCC(C)(C)CCCCC(=O)[O-].CC(C)(C)CCCCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/C11H22O2.C9H18O2.Ca/c1-11(2,3)9-7-5-4-6-8-10(12)13;1-9(2,3)7-5-4-6-8(10)11;/h4-9H2,1-3H3,(H,12,13);4-7H2,1-3H3,(H,10,11);/q;;+2/p-2
InChIKeyNWKDRBNPBFVGSQ-UHFFFAOYSA-L
XLogP3.09
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.60
LogP ≤ 53.09
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

7,7-dimethyloctanoate
CID 21225528
bis(7,7-dimethyloctanoate);manganese(2+)
CID 22315822
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 calcium;6,6-dimethylheptanoate;8,8-dimethylnonanoate?
The IUPAC name of calcium;6,6-dimethylheptanoate;8,8-dimethylnonanoate (CID 56844065) is calcium;6,6-dimethylheptanoate;8,8-dimethylnonanoate.
What is the SMILES notation for calcium;6,6-dimethylheptanoate;8,8-dimethylnonanoate?
The canonical SMILES for calcium;6,6-dimethylheptanoate;8,8-dimethylnonanoate is CC(C)(C)CCCCC(=O)[O-].CC(C)(C)CCCCCCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium;6,6-dimethylheptanoate;8,8-dimethylnonanoate?
The InChIKey is NWKDRBNPBFVGSQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H22O2.C9H18O2.Ca/c1-11(2,3)9-7-5-4-6-8-10(12)13;1-9(2,3)7-5-4-6-8(10)11;/h4-9H2,1-3H3,(H,12,13);4-7H2,1-3H3,(H,10,11);/q;;+2/p-2.
What are the key properties of calcium;6,6-dimethylheptanoate;8,8-dimethylnonanoate?
calcium;6,6-dimethylheptanoate;8,8-dimethylnonanoate has a molecular weight of 382.60 g/mol, XLogP of 3.09, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;6,6-dimethylheptanoate;8,8-dimethylnonanoate is sourced from PubChem (CID 56844065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).