calcium bis(2,2,3,3-tetrahydroxyoctadecanoate)

C36H70CaO12 — CID 141387936

IUPACcalcium bis(2,2,3,3-tetrahydroxyoctadecanoate)
SMILESCCCCCCCCCCCCCCCC(O)(O)C(O)(O)C(=O)[O-].CCCCCCCCCCCCCCCC(O)(O)C(O)(O)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C18H36O6.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(21,22)18(23,24)16(19)20;/h2*21-24H,2-15H2,1H3,(H,19,20);/q;;+2/p-2
InChIKeyKVSSNVXTMNLGNW-UHFFFAOYSA-L
MW735.02 g/mol
LogP2.78
Rot. Bonds32

About calcium bis(2,2,3,3-tetrahydroxyoctadecanoate)

calcium bis(2,2,3,3-tetrahydroxyoctadecanoate) (PubChem CID 141387936) has the molecular formula C36H70CaO12 and a molecular weight of 735.02 g/mol. Its IUPAC name is calcium bis(2,2,3,3-tetrahydroxyoctadecanoate).

Molecular Properties

Compound Namecalcium bis(2,2,3,3-tetrahydroxyoctadecanoate)
PubChem CID141387936
Molecular FormulaC36H70CaO12
Molecular Weight735.02 g/mol
Exact Mass734.45
IUPAC Namecalcium bis(2,2,3,3-tetrahydroxyoctadecanoate)
SMILESCCCCCCCCCCCCCCCC(O)(O)C(O)(O)C(=O)[O-].CCCCCCCCCCCCCCCC(O)(O)C(O)(O)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C18H36O6.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(21,22)18(23,24)16(19)20;/h2*21-24H,2-15H2,1H3,(H,19,20);/q;;+2/p-2
InChIKeyKVSSNVXTMNLGNW-UHFFFAOYSA-L
XLogP2.78
TPSA242.10 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.02
LogP ≤ 52.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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(2,2,3,3,4,4,5,5,6,6,7,7-dodecahydroxyoctadecanoate)
CID 141082184
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
potassium;sodium;2-dodecyl-2-pentylpropanedioate
CID 139412069
potassium;sodium;2,2-di(undecyl)propanedioate
CID 139411364
bis(2,2-dimethyloctanoate);tin(2+) dihydride
CID 173040991
lithium;sodium;2-dodecyl-2-nonylpropanedioate
CID 139411097
dipotassium;2,2-dipentylpropanedioate
CID 139411547
magnesium 2-dodecyl-2-propylpropanedioate
CID 153423975

Frequently Asked Questions

What is the IUPAC name of calcium bis(2,2,3,3-tetrahydroxyoctadecanoate)?
The IUPAC name of calcium bis(2,2,3,3-tetrahydroxyoctadecanoate) (CID 141387936) is calcium bis(2,2,3,3-tetrahydroxyoctadecanoate).
What is the SMILES notation for calcium bis(2,2,3,3-tetrahydroxyoctadecanoate)?
The canonical SMILES for calcium bis(2,2,3,3-tetrahydroxyoctadecanoate) is CCCCCCCCCCCCCCCC(O)(O)C(O)(O)C(=O)[O-].CCCCCCCCCCCCCCCC(O)(O)C(O)(O)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2,2,3,3-tetrahydroxyoctadecanoate)?
The InChIKey is KVSSNVXTMNLGNW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H36O6.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(21,22)18(23,24)16(19)20;/h2*21-24H,2-15H2,1H3,(H,19,20);/q;;+2/p-2.
What are the key properties of calcium bis(2,2,3,3-tetrahydroxyoctadecanoate)?
calcium bis(2,2,3,3-tetrahydroxyoctadecanoate) has a molecular weight of 735.02 g/mol, XLogP of 2.78, 32 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2,2,3,3-tetrahydroxyoctadecanoate) is sourced from PubChem (CID 141387936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).