calcium bis(dihexylphosphinate)

C24H52CaO4P2 — CID 170549963

IUPACcalcium bis(dihexylphosphinate)
SMILESCCCCCCP(=O)([O-])CCCCCC.CCCCCCP(=O)([O-])CCCCCC.[Ca+2]
InChIInChI=1S/2C12H27O2P.Ca/c2*1-3-5-7-9-11-15(13,14)12-10-8-6-4-2;/h2*3-12H2,1-2H3,(H,13,14);/q;;+2/p-2
InChIKeyMKGOBWJJAFTYCQ-UHFFFAOYSA-L
MW506.70 g/mol
LogP7.19
Rot. Bonds20

About calcium bis(dihexylphosphinate)

calcium bis(dihexylphosphinate) (PubChem CID 170549963) has the molecular formula C24H52CaO4P2 and a molecular weight of 506.70 g/mol. Its IUPAC name is calcium bis(dihexylphosphinate).

Molecular Properties

Compound Namecalcium bis(dihexylphosphinate)
PubChem CID170549963
Molecular FormulaC24H52CaO4P2
Molecular Weight506.70 g/mol
Exact Mass506.30
IUPAC Namecalcium bis(dihexylphosphinate)
SMILESCCCCCCP(=O)([O-])CCCCCC.CCCCCCP(=O)([O-])CCCCCC.[Ca+2]
InChIInChI=1S/2C12H27O2P.Ca/c2*1-3-5-7-9-11-15(13,14)12-10-8-6-4-2;/h2*3-12H2,1-2H3,(H,13,14);/q;;+2/p-2
InChIKeyMKGOBWJJAFTYCQ-UHFFFAOYSA-L
XLogP7.19
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.70
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(dioctylphosphinate);nickel(2+)
CID 22743879
sodium dioctylphosphinate
CID 23691904
aluminum tris(didecylphosphinate)
CID 175205611
cobalt(2+);bis(dioctadecylphosphinate)
CID 140747214
bis(diheptylphosphinate);nickel(2+)
CID 22743867
aluminum tris(dipentylphosphinate)
CID 175031786
bis(dipentylphosphinate);nickel(2+)
CID 22743871
calcium hexadecyl-dioxido-oxo-λ5-phosphane
CID 87400108
tetrakis(dibutylphosphinate);tin(4+)
CID 175973447
tris(bis[(Z)-octadec-9-enyl]phosphinate);cobalt(3+)
CID 140747194
dioxido-oxo-tridecyl-λ5-phosphane
CID 23340102
cadmium(2+);dioxido-oxo-tridecyl-λ5-phosphane
CID 23340104

Frequently Asked Questions

What is the IUPAC name of calcium bis(dihexylphosphinate)?
The IUPAC name of calcium bis(dihexylphosphinate) (CID 170549963) is calcium bis(dihexylphosphinate).
What is the SMILES notation for calcium bis(dihexylphosphinate)?
The canonical SMILES for calcium bis(dihexylphosphinate) is CCCCCCP(=O)([O-])CCCCCC.CCCCCCP(=O)([O-])CCCCCC.[Ca+2].
What is the InChIKey of calcium bis(dihexylphosphinate)?
The InChIKey is MKGOBWJJAFTYCQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H27O2P.Ca/c2*1-3-5-7-9-11-15(13,14)12-10-8-6-4-2;/h2*3-12H2,1-2H3,(H,13,14);/q;;+2/p-2.
What are the key properties of calcium bis(dihexylphosphinate)?
calcium bis(dihexylphosphinate) has a molecular weight of 506.70 g/mol, XLogP of 7.19, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(dihexylphosphinate) is sourced from PubChem (CID 170549963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).