calcium;decanedioate;prop-2-enoic acid

C13H20CaO6 — CID 157321777

IUPACcalcium;decanedioate;prop-2-enoic acid
SMILESC=CC(=O)O.O=C([O-])CCCCCCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/C10H18O4.C3H4O2.Ca/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;1-2-3(4)5;/h1-8H2,(H,11,12)(H,13,14);2H,1H2,(H,4,5);/q;;+2/p-2
InChIKeyNOCATARGVDQCDI-UHFFFAOYSA-L
MW312.38 g/mol
LogP-0.52
Rot. Bonds10

About calcium;decanedioate;prop-2-enoic acid

calcium;decanedioate;prop-2-enoic acid (PubChem CID 157321777) has the molecular formula C13H20CaO6 and a molecular weight of 312.38 g/mol. Its IUPAC name is calcium;decanedioate;prop-2-enoic acid.

Molecular Properties

Compound Namecalcium;decanedioate;prop-2-enoic acid
PubChem CID157321777
Molecular FormulaC13H20CaO6
Molecular Weight312.38 g/mol
Exact Mass312.09
IUPAC Namecalcium;decanedioate;prop-2-enoic acid
SMILESC=CC(=O)O.O=C([O-])CCCCCCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/C10H18O4.C3H4O2.Ca/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;1-2-3(4)5;/h1-8H2,(H,11,12)(H,13,14);2H,1H2,(H,4,5);/q;;+2/p-2
InChIKeyNOCATARGVDQCDI-UHFFFAOYSA-L
XLogP-0.52
TPSA117.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

calcium decanedioate
CID 11637296
calcium heptanedioate
CID 71587031
calcium undecanedioate
CID 140969229
calcium undec-10-enoate
CID 23617473
tridecanedioate
CID 6994474
decanedioic acid;prop-2-enoic acid
CID 87433899
disodium;undecanedioate
CID 15107599
dipotassium;octadecanedioate
CID 141466899
decanedioate dichloride
CID 21256251
dibismuth;tris(nonanedioate)
CID 173224370
calcium;bis(octadecanoate);prop-1-ene
CID 159463768
cobalt;undec-10-enoate
CID 160733678

Frequently Asked Questions

What is the IUPAC name of calcium;decanedioate;prop-2-enoic acid?
The IUPAC name of calcium;decanedioate;prop-2-enoic acid (CID 157321777) is calcium;decanedioate;prop-2-enoic acid.
What is the SMILES notation for calcium;decanedioate;prop-2-enoic acid?
The canonical SMILES for calcium;decanedioate;prop-2-enoic acid is C=CC(=O)O.O=C([O-])CCCCCCCCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium;decanedioate;prop-2-enoic acid?
The InChIKey is NOCATARGVDQCDI-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H18O4.C3H4O2.Ca/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;1-2-3(4)5;/h1-8H2,(H,11,12)(H,13,14);2H,1H2,(H,4,5);/q;;+2/p-2.
What are the key properties of calcium;decanedioate;prop-2-enoic acid?
calcium;decanedioate;prop-2-enoic acid has a molecular weight of 312.38 g/mol, XLogP of -0.52, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;decanedioate;prop-2-enoic acid is sourced from PubChem (CID 157321777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).