calcium bis(2-(2-octadecanoyloxypropanoyloxy)propanoate)

C48H86CaO12 — CID 22037

IUPACcalcium bis(2-(2-octadecanoyloxypropanoyloxy)propanoate)
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C24H44O6.Ca/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27;/h2*20-21H,4-19H2,1-3H3,(H,26,27);/q;;+2/p-2
InChIKeyOEUVSBXAMBLPES-UHFFFAOYSA-L
MW895.28 g/mol
LogP9.34
Rot. Bonds40

About calcium bis(2-(2-octadecanoyloxypropanoyloxy)propanoate)

calcium bis(2-(2-octadecanoyloxypropanoyloxy)propanoate) (PubChem CID 22037) has the molecular formula C48H86CaO12 and a molecular weight of 895.28 g/mol. Its IUPAC name is calcium bis(2-(2-octadecanoyloxypropanoyloxy)propanoate).

Molecular Properties

Compound Namecalcium bis(2-(2-octadecanoyloxypropanoyloxy)propanoate)
PubChem CID22037
Molecular FormulaC48H86CaO12
Molecular Weight895.28 g/mol
Exact Mass894.57
IUPAC Namecalcium bis(2-(2-octadecanoyloxypropanoyloxy)propanoate)
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C24H44O6.Ca/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27;/h2*20-21H,4-19H2,1-3H3,(H,26,27);/q;;+2/p-2
InChIKeyOEUVSBXAMBLPES-UHFFFAOYSA-L
XLogP9.34
TPSA185.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds40
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.28
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of calcium bis(2-(2-octadecanoyloxypropanoyloxy)propanoate)?
The IUPAC name of calcium bis(2-(2-octadecanoyloxypropanoyloxy)propanoate) (CID 22037) is calcium bis(2-(2-octadecanoyloxypropanoyloxy)propanoate).
What is the SMILES notation for calcium bis(2-(2-octadecanoyloxypropanoyloxy)propanoate)?
The canonical SMILES for calcium bis(2-(2-octadecanoyloxypropanoyloxy)propanoate) is CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-(2-octadecanoyloxypropanoyloxy)propanoate)?
The InChIKey is OEUVSBXAMBLPES-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H44O6.Ca/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27;/h2*20-21H,4-19H2,1-3H3,(H,26,27);/q;;+2/p-2.
What are the key properties of calcium bis(2-(2-octadecanoyloxypropanoyloxy)propanoate)?
calcium bis(2-(2-octadecanoyloxypropanoyloxy)propanoate) has a molecular weight of 895.28 g/mol, XLogP of 9.34, 40 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-(2-octadecanoyloxypropanoyloxy)propanoate) is sourced from PubChem (CID 22037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).