calcium;dodecyl sulfate;octadecanoate

C30H60CaO6S — CID 88811506

IUPACcalcium;dodecyl sulfate;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCOS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/C18H36O2.C12H26O4S.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-17H2,1H3,(H,19,20);2-12H2,1H3,(H,13,14,15);/q;;+2/p-2
InChIKeyPLXDYHGHFPFACH-UHFFFAOYSA-L
MW588.95 g/mol
LogP8.00
Rot. Bonds28

About calcium;dodecyl sulfate;octadecanoate

calcium;dodecyl sulfate;octadecanoate (PubChem CID 88811506) has the molecular formula C30H60CaO6S and a molecular weight of 588.95 g/mol. Its IUPAC name is calcium;dodecyl sulfate;octadecanoate.

Molecular Properties

Compound Namecalcium;dodecyl sulfate;octadecanoate
PubChem CID88811506
Molecular FormulaC30H60CaO6S
Molecular Weight588.95 g/mol
Exact Mass588.37
IUPAC Namecalcium;dodecyl sulfate;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCOS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/C18H36O2.C12H26O4S.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-17H2,1H3,(H,19,20);2-12H2,1H3,(H,13,14,15);/q;;+2/p-2
InChIKeyPLXDYHGHFPFACH-UHFFFAOYSA-L
XLogP8.00
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.95
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

calcium nonyl sulfate
CID 101286747
disodium;acetic acid;dodecyl sulfate;acetate
CID 172806476
sodium;dodecyl sulfate;bis(oxygen(2-));titanium(4+)
CID 162039562
potassium decyl sulfate
CID 23673657
cobalt(2+);dodecyl sulfate
CID 87268751
dodecyl sulfate;gadolinium(3+)
CID 102378284
sodium tetradecyl sulfate
CID 23665770
sodium heptacosyl sulfate
CID 155090064
sodium hexyl sulfate
CID 23678858
copper(1+);dodecyl sulfate
CID 174360133
disodium bis(hexadecyl sulfate)
CID 10394875
magnesium bis(tricosyl sulfate)
CID 101286759

Frequently Asked Questions

What is the IUPAC name of calcium;dodecyl sulfate;octadecanoate?
The IUPAC name of calcium;dodecyl sulfate;octadecanoate (CID 88811506) is calcium;dodecyl sulfate;octadecanoate.
What is the SMILES notation for calcium;dodecyl sulfate;octadecanoate?
The canonical SMILES for calcium;dodecyl sulfate;octadecanoate is CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCOS(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium;dodecyl sulfate;octadecanoate?
The InChIKey is PLXDYHGHFPFACH-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H36O2.C12H26O4S.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-17H2,1H3,(H,19,20);2-12H2,1H3,(H,13,14,15);/q;;+2/p-2.
What are the key properties of calcium;dodecyl sulfate;octadecanoate?
calcium;dodecyl sulfate;octadecanoate has a molecular weight of 588.95 g/mol, XLogP of 8.00, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;dodecyl sulfate;octadecanoate is sourced from PubChem (CID 88811506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).