calcium decanedioate

C10H16CaO4 — CID 11637296

IUPACcalcium decanedioate
SMILESO=C([O-])CCCCCCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/C10H18O4.Ca/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;/h1-8H2,(H,11,12)(H,13,14);/q;+2/p-2
InChIKeyOKFNSRHNCAUVOQ-UHFFFAOYSA-L
MW240.31 g/mol
LogP-0.77
Rot. Bonds9

About calcium decanedioate

calcium decanedioate (PubChem CID 11637296) has the molecular formula C10H16CaO4 and a molecular weight of 240.31 g/mol. Its IUPAC name is calcium decanedioate.

Molecular Properties

Compound Namecalcium decanedioate
PubChem CID11637296
Molecular FormulaC10H16CaO4
Molecular Weight240.31 g/mol
Exact Mass240.07
IUPAC Namecalcium decanedioate
SMILESO=C([O-])CCCCCCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/C10H18O4.Ca/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;/h1-8H2,(H,11,12)(H,13,14);/q;+2/p-2
InChIKeyOKFNSRHNCAUVOQ-UHFFFAOYSA-L
XLogP-0.77
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 5-0.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

calcium heptanedioate
CID 71587031
calcium undecanedioate
CID 140969229
tridecanedioate
CID 6994474
dipotassium;octadecanedioate
CID 141466899
disodium;undecanedioate
CID 15107599
decanedioate dichloride
CID 21256251
dibismuth;tris(nonanedioate)
CID 173224370
copper;zinc;bis(decanedioate)
CID 24880289
diazanium;decanedioate;tetrahydrate
CID 164522068
strontium hexanedioate
CID 134687758
magnesium hexanedioate
CID 24074
cadmium(2+);hexanedioate
CID 19376883

Frequently Asked Questions

What is the IUPAC name of calcium decanedioate?
The IUPAC name of calcium decanedioate (CID 11637296) is calcium decanedioate.
What is the SMILES notation for calcium decanedioate?
The canonical SMILES for calcium decanedioate is O=C([O-])CCCCCCCCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium decanedioate?
The InChIKey is OKFNSRHNCAUVOQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H18O4.Ca/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;/h1-8H2,(H,11,12)(H,13,14);/q;+2/p-2.
What are the key properties of calcium decanedioate?
calcium decanedioate has a molecular weight of 240.31 g/mol, XLogP of -0.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium decanedioate is sourced from PubChem (CID 11637296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).