calcium 3-dodecylsulfanylpropanoate

C15H29CaO2S+ — CID 21119810

IUPACcalcium 3-dodecylsulfanylpropanoate
SMILESCCCCCCCCCCCCSCCC(=O)[O-].[Ca+2]
InChIInChI=1S/C15H30O2S.Ca/c1-2-3-4-5-6-7-8-9-10-11-13-18-14-12-15(16)17;/h2-14H2,1H3,(H,16,17);/q;+2/p-1
InChIKeyNAGPJFFMQYIFCA-UHFFFAOYSA-M
MW313.54 g/mol
LogP3.40
Rot. Bonds14

About calcium 3-dodecylsulfanylpropanoate

calcium 3-dodecylsulfanylpropanoate (PubChem CID 21119810) has the molecular formula C15H29CaO2S+ and a molecular weight of 313.54 g/mol. Its IUPAC name is calcium 3-dodecylsulfanylpropanoate.

Molecular Properties

Compound Namecalcium 3-dodecylsulfanylpropanoate
PubChem CID21119810
Molecular FormulaC15H29CaO2S+
Molecular Weight313.54 g/mol
Exact Mass313.15
IUPAC Namecalcium 3-dodecylsulfanylpropanoate
SMILESCCCCCCCCCCCCSCCC(=O)[O-].[Ca+2]
InChIInChI=1S/C15H30O2S.Ca/c1-2-3-4-5-6-7-8-9-10-11-13-18-14-12-15(16)17;/h2-14H2,1H3,(H,16,17);/q;+2/p-1
InChIKeyNAGPJFFMQYIFCA-UHFFFAOYSA-M
XLogP3.40
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.54
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

zinc bis(3-octadecylsulfanylpropanoate)
CID 18417194
4-hexylsulfanyl-2-oxobutanoic acid
CID 129110615
calcium;hexadecanoate;octadecanoate
CID 22065418
hexakis(hexadecanoate);molybdenum
CID 173268111
CID 131881076
CID 131881076
tetrakis(2-decylsulfanylacetate);tin(4+)
CID 162242326
3-octadecylsulfanylpropanamide
CID 21260142
3-hexadecylsulfanylpropanoyl chloride
CID 88764265
zinc bis(2-octadecylsulfanylacetate)
CID 87182065
dicalcium;octadecanoate;chloride
CID 161460201
calcium;cobalt(2+);tetrakis(octadecanoate)
CID 163980836
aluminum;calcium;bis(octadecanoate)
CID 19387726

Frequently Asked Questions

What is the IUPAC name of calcium 3-dodecylsulfanylpropanoate?
The IUPAC name of calcium 3-dodecylsulfanylpropanoate (CID 21119810) is calcium 3-dodecylsulfanylpropanoate.
What is the SMILES notation for calcium 3-dodecylsulfanylpropanoate?
The canonical SMILES for calcium 3-dodecylsulfanylpropanoate is CCCCCCCCCCCCSCCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium 3-dodecylsulfanylpropanoate?
The InChIKey is NAGPJFFMQYIFCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H30O2S.Ca/c1-2-3-4-5-6-7-8-9-10-11-13-18-14-12-15(16)17;/h2-14H2,1H3,(H,16,17);/q;+2/p-1.
What are the key properties of calcium 3-dodecylsulfanylpropanoate?
calcium 3-dodecylsulfanylpropanoate has a molecular weight of 313.54 g/mol, XLogP of 3.40, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 3-dodecylsulfanylpropanoate is sourced from PubChem (CID 21119810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).