calcium bis(dihexyl phosphate)

C24H52CaO8P2 — CID 159957382

IUPACcalcium bis(dihexyl phosphate)
SMILESCCCCCCOP(=O)([O-])OCCCCCC.CCCCCCOP(=O)([O-])OCCCCCC.[Ca+2]
InChIInChI=1S/2C12H27O4P.Ca/c2*1-3-5-7-9-11-15-17(13,14)16-12-10-8-6-4-2;/h2*3-12H2,1-2H3,(H,13,14);/q;;+2/p-2
InChIKeyQYHCQYXQDQZMSH-UHFFFAOYSA-L
MW570.70 g/mol
LogP6.92
Rot. Bonds24

About calcium bis(dihexyl phosphate)

calcium bis(dihexyl phosphate) (PubChem CID 159957382) has the molecular formula C24H52CaO8P2 and a molecular weight of 570.70 g/mol. Its IUPAC name is calcium bis(dihexyl phosphate).

Molecular Properties

Compound Namecalcium bis(dihexyl phosphate)
PubChem CID159957382
Molecular FormulaC24H52CaO8P2
Molecular Weight570.70 g/mol
Exact Mass570.28
IUPAC Namecalcium bis(dihexyl phosphate)
SMILESCCCCCCOP(=O)([O-])OCCCCCC.CCCCCCOP(=O)([O-])OCCCCCC.[Ca+2]
InChIInChI=1S/2C12H27O4P.Ca/c2*1-3-5-7-9-11-15-17(13,14)16-12-10-8-6-4-2;/h2*3-12H2,1-2H3,(H,13,14);/q;;+2/p-2
InChIKeyQYHCQYXQDQZMSH-UHFFFAOYSA-L
XLogP6.92
TPSA117.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.70
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

diicosyl phosphate
CID 21219883
zinc bis(dinonyl phosphate)
CID 87237924
disodium bis(dioctadecyl phosphate)
CID 172826116
beryllium bis(dihexadecyl phosphate)
CID 102241208
chromium(2+);dihexyl phosphate
CID 18626712
2-[decoxy(oxido)phosphoryl]oxyethyl decyl phosphate
CID 102130313
azanium didecyl phosphate
CID 157179907
potassium dodecyl octyl phosphate
CID 175269895
bis(dioctyl phosphate);oxotitanium(2+)
CID 139722402
sodium butyl decyl phosphate
CID 174997110
dipentyl phosphate;nickel(2+)
CID 22743882
ethyl hexyl phosphate
CID 22057005

Frequently Asked Questions

What is the IUPAC name of calcium bis(dihexyl phosphate)?
The IUPAC name of calcium bis(dihexyl phosphate) (CID 159957382) is calcium bis(dihexyl phosphate).
What is the SMILES notation for calcium bis(dihexyl phosphate)?
The canonical SMILES for calcium bis(dihexyl phosphate) is CCCCCCOP(=O)([O-])OCCCCCC.CCCCCCOP(=O)([O-])OCCCCCC.[Ca+2].
What is the InChIKey of calcium bis(dihexyl phosphate)?
The InChIKey is QYHCQYXQDQZMSH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H27O4P.Ca/c2*1-3-5-7-9-11-15-17(13,14)16-12-10-8-6-4-2;/h2*3-12H2,1-2H3,(H,13,14);/q;;+2/p-2.
What are the key properties of calcium bis(dihexyl phosphate)?
calcium bis(dihexyl phosphate) has a molecular weight of 570.70 g/mol, XLogP of 6.92, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(dihexyl phosphate) is sourced from PubChem (CID 159957382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).