calcium bis((Z)-6-chlorooct-6-enoate)

C16H24CaCl2O4 — CID 101279485

IUPACcalcium bis((Z)-6-chlorooct-6-enoate)
SMILESC/C=C(\Cl)CCCCC(=O)[O-].C/C=C(\Cl)CCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C8H13ClO2.Ca/c2*1-2-7(9)5-3-4-6-8(10)11;/h2*2H,3-6H2,1H3,(H,10,11);/q;;+2/p-2/b2*7-2-;
InChIKeyFPEPHLVXWSWRTA-AKVIKALDSA-L
MW391.35 g/mol
LogP2.50
Rot. Bonds10

About calcium bis((Z)-6-chlorooct-6-enoate)

calcium bis((Z)-6-chlorooct-6-enoate) (PubChem CID 101279485) has the molecular formula C16H24CaCl2O4 and a molecular weight of 391.35 g/mol. Its IUPAC name is calcium bis((Z)-6-chlorooct-6-enoate).

Molecular Properties

Compound Namecalcium bis((Z)-6-chlorooct-6-enoate)
PubChem CID101279485
Molecular FormulaC16H24CaCl2O4
Molecular Weight391.35 g/mol
Exact Mass390.07
IUPAC Namecalcium bis((Z)-6-chlorooct-6-enoate)
SMILESC/C=C(\Cl)CCCCC(=O)[O-].C/C=C(\Cl)CCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C8H13ClO2.Ca/c2*1-2-7(9)5-3-4-6-8(10)11;/h2*2H,3-6H2,1H3,(H,10,11);/q;;+2/p-2/b2*7-2-;
InChIKeyFPEPHLVXWSWRTA-AKVIKALDSA-L
XLogP2.50
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 52.50
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 bis((Z)-5-chlorooct-5-enoate)
CID 101279477
calcium decanedioate
CID 11637296
calcium heptanedioate
CID 71587031
calcium undecanedioate
CID 140969229
magnesium hexanedioate
CID 24074
cadmium(2+);hexanedioate
CID 19376883
strontium hexanedioate
CID 134687758
tridecanedioate
CID 6994474
silver 9-chlorooctadec-9-enoate
CID 173443015
calcium;bis(octadecanoate);prop-1-ene
CID 159463768
calcium;hexadecanoate;octadecanoate
CID 22065418
hexakis(hexadecanoate);molybdenum
CID 173268111

Frequently Asked Questions

What is the IUPAC name of calcium bis((Z)-6-chlorooct-6-enoate)?
The IUPAC name of calcium bis((Z)-6-chlorooct-6-enoate) (CID 101279485) is calcium bis((Z)-6-chlorooct-6-enoate).
What is the SMILES notation for calcium bis((Z)-6-chlorooct-6-enoate)?
The canonical SMILES for calcium bis((Z)-6-chlorooct-6-enoate) is C/C=C(\Cl)CCCCC(=O)[O-].C/C=C(\Cl)CCCCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis((Z)-6-chlorooct-6-enoate)?
The InChIKey is FPEPHLVXWSWRTA-AKVIKALDSA-L. The full InChI is InChI=1S/2C8H13ClO2.Ca/c2*1-2-7(9)5-3-4-6-8(10)11;/h2*2H,3-6H2,1H3,(H,10,11);/q;;+2/p-2/b2*7-2-;.
What are the key properties of calcium bis((Z)-6-chlorooct-6-enoate)?
calcium bis((Z)-6-chlorooct-6-enoate) has a molecular weight of 391.35 g/mol, XLogP of 2.50, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis((Z)-6-chlorooct-6-enoate) is sourced from PubChem (CID 101279485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).