calcium bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate)

C36H70CaO28 — CID 141082184

IUPACcalcium bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate)
SMILESCCCCCCCCCCCC(O)(O)C(O)(O)C(O)(O)C(O)(O)C(O)(O)C(O)(O)C(=O)[O-].CCCCCCCCCCCC(O)(O)C(O)(O)C(O)(O)C(O)(O)C(O)(O)C(O)(O)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C18H36O14.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-13(21,22)15(25,26)17(29,30)18(31,32)16(27,28)14(23,24)12(19)20;/h2*21-32H,2-11H2,1H3,(H,19,20);/q;;+2/p-2
InChIKeyVKPUCENYYDAILQ-UHFFFAOYSA-L
MW991.01 g/mol
LogP-10.90
Rot. Bonds32

About calcium bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate)

calcium bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate) (PubChem CID 141082184) has the molecular formula C36H70CaO28 and a molecular weight of 991.01 g/mol. Its IUPAC name is calcium bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate).

Molecular Properties

Compound Namecalcium bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate)
PubChem CID141082184
Molecular FormulaC36H70CaO28
Molecular Weight991.01 g/mol
Exact Mass990.37
IUPAC Namecalcium bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate)
SMILESCCCCCCCCCCCC(O)(O)C(O)(O)C(O)(O)C(O)(O)C(O)(O)C(O)(O)C(=O)[O-].CCCCCCCCCCCC(O)(O)C(O)(O)C(O)(O)C(O)(O)C(O)(O)C(O)(O)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C18H36O14.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-13(21,22)15(25,26)17(29,30)18(31,32)16(27,28)14(23,24)12(19)20;/h2*21-32H,2-11H2,1H3,(H,19,20);/q;;+2/p-2
InChIKeyVKPUCENYYDAILQ-UHFFFAOYSA-L
XLogP-10.90
TPSA565.78 Ų
H-Bond Donors24
H-Bond Acceptors28
Rotatable Bonds32
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.01
LogP ≤ 5-10.90
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

calcium bis(2,2,3,3-tetrahydroxyoctadecanoate)
CID 141387936
methyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate
CID 141433815
decane-1,1,1,2,2,3,3,4,4-nonol
CID 141107070
tritriacontane-15,15,16,16-tetrol
CID 19863089
calcium 2,2-didodecylpropanedioate
CID 153423845
2-hexyl-2-methylpentadecanoate
CID 57350898
tris(2,2-dihexyloctanoate);neodymium(3+)
CID 159599311
dipotassium;2-dodecyl-2-hexylpropanedioate
CID 139411593
aluminum tris(2,2-ditert-butyloctadecanoate)
CID 173347766
potassium;sodium;2-dodecyl-2-pentylpropanedioate
CID 139412069
bis(2,2-dimethyloctanoate);tin(2+) dihydride
CID 173040991
potassium;sodium;2,2-di(undecyl)propanedioate
CID 139411364

Frequently Asked Questions

What is the IUPAC name of calcium bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate)?
The IUPAC name of calcium bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate) (CID 141082184) is calcium bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate).
What is the SMILES notation for calcium bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate)?
The canonical SMILES for calcium bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate) is CCCCCCCCCCCC(O)(O)C(O)(O)C(O)(O)C(O)(O)C(O)(O)C(O)(O)C(=O)[O-].CCCCCCCCCCCC(O)(O)C(O)(O)C(O)(O)C(O)(O)C(O)(O)C(O)(O)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate)?
The InChIKey is VKPUCENYYDAILQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H36O14.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-13(21,22)15(25,26)17(29,30)18(31,32)16(27,28)14(23,24)12(19)20;/h2*21-32H,2-11H2,1H3,(H,19,20);/q;;+2/p-2.
What are the key properties of calcium bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate)?
calcium bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate) has a molecular weight of 991.01 g/mol, XLogP of -10.90, 32 rotatable bonds, 24 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate) is sourced from PubChem (CID 141082184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).