calcium bis(16-methylheptadecanoate)

C36H70CaO4 — CID 6453880

IUPACcalcium bis(16-methylheptadecanoate)
SMILESCC(C)CCCCCCCCCCCCCCC(=O)[O-].CC(C)CCCCCCCCCCCCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C18H36O2.Ca/c2*1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;/h2*17H,3-16H2,1-2H3,(H,19,20);/q;;+2/p-2
InChIKeyYFPZYGHCFMOTQL-UHFFFAOYSA-L
MW607.03 g/mol
LogP9.33
Rot. Bonds30

About calcium bis(16-methylheptadecanoate)

calcium bis(16-methylheptadecanoate) (PubChem CID 6453880) has the molecular formula C36H70CaO4 and a molecular weight of 607.03 g/mol. Its IUPAC name is calcium bis(16-methylheptadecanoate).

Molecular Properties

Compound Namecalcium bis(16-methylheptadecanoate)
PubChem CID6453880
Molecular FormulaC36H70CaO4
Molecular Weight607.03 g/mol
Exact Mass606.49
IUPAC Namecalcium bis(16-methylheptadecanoate)
SMILESCC(C)CCCCCCCCCCCCCCC(=O)[O-].CC(C)CCCCCCCCCCCCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C18H36O2.Ca/c2*1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;/h2*17H,3-16H2,1-2H3,(H,19,20);/q;;+2/p-2
InChIKeyYFPZYGHCFMOTQL-UHFFFAOYSA-L
XLogP9.33
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.03
LogP ≤ 59.33
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

sodium 13-methyltetradecanoate
CID 44515571
tetrakis(7-methyloctanoate);zirconium(4+)
CID 57346765
mercury(1+);6-methylheptanoate
CID 175025687
6-methylheptanoate;rubidium(1+)
CID 88757744
tris(6-methylheptanoate);terbium(3+)
CID 175061376
calcium;7,7-dimethyloctanoate;7-methyloctanoate
CID 56843801
antimony(3+);decanoate;bis(6-methylheptanoate)
CID 20517200
sodium 5-methylhexanoate
CID 58914873
4,4-dimethylpentanoate;manganese(2+);6-methylheptanoate
CID 23469993
bis(6-methylheptanoate);nickel(2+);triethylalumane
CID 175103404
7-hydroxyoctanoate
CID 20848985
hexylazanium;16-methylheptadecanoate
CID 154824431

Frequently Asked Questions

What is the IUPAC name of calcium bis(16-methylheptadecanoate)?
The IUPAC name of calcium bis(16-methylheptadecanoate) (CID 6453880) is calcium bis(16-methylheptadecanoate).
What is the SMILES notation for calcium bis(16-methylheptadecanoate)?
The canonical SMILES for calcium bis(16-methylheptadecanoate) is CC(C)CCCCCCCCCCCCCCC(=O)[O-].CC(C)CCCCCCCCCCCCCCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(16-methylheptadecanoate)?
The InChIKey is YFPZYGHCFMOTQL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H36O2.Ca/c2*1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;/h2*17H,3-16H2,1-2H3,(H,19,20);/q;;+2/p-2.
What are the key properties of calcium bis(16-methylheptadecanoate)?
calcium bis(16-methylheptadecanoate) has a molecular weight of 607.03 g/mol, XLogP of 9.33, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(16-methylheptadecanoate) is sourced from PubChem (CID 6453880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).