calcium heptanedioate

C7H10CaO4 — CID 71587031

IUPACcalcium heptanedioate
SMILESO=C([O-])CCCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/C7H12O4.Ca/c8-6(9)4-2-1-3-5-7(10)11;/h1-5H2,(H,8,9)(H,10,11);/q;+2/p-2
InChIKeyUSYJXNNLQOTDLW-UHFFFAOYSA-L
MW198.23 g/mol
LogP-1.94
Rot. Bonds6

About calcium heptanedioate

calcium heptanedioate (PubChem CID 71587031) has the molecular formula C7H10CaO4 and a molecular weight of 198.23 g/mol. Its IUPAC name is calcium heptanedioate.

Molecular Properties

Compound Namecalcium heptanedioate
PubChem CID71587031
Molecular FormulaC7H10CaO4
Molecular Weight198.23 g/mol
Exact Mass198.02
IUPAC Namecalcium heptanedioate
SMILESO=C([O-])CCCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/C7H12O4.Ca/c8-6(9)4-2-1-3-5-7(10)11;/h1-5H2,(H,8,9)(H,10,11);/q;+2/p-2
InChIKeyUSYJXNNLQOTDLW-UHFFFAOYSA-L
XLogP-1.94
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-1.94
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 decanedioate
CID 11637296
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 heptanedioate?
The IUPAC name of calcium heptanedioate (CID 71587031) is calcium heptanedioate.
What is the SMILES notation for calcium heptanedioate?
The canonical SMILES for calcium heptanedioate is O=C([O-])CCCCCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium heptanedioate?
The InChIKey is USYJXNNLQOTDLW-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H12O4.Ca/c8-6(9)4-2-1-3-5-7(10)11;/h1-5H2,(H,8,9)(H,10,11);/q;+2/p-2.
What are the key properties of calcium heptanedioate?
calcium heptanedioate has a molecular weight of 198.23 g/mol, XLogP of -1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium heptanedioate is sourced from PubChem (CID 71587031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).