calcium 6-(2-methylprop-2-enoyloxy)hexyl phosphate

C10H17CaO6P — CID 122612776

IUPACcalcium 6-(2-methylprop-2-enoyloxy)hexyl phosphate
SMILESC=C(C)C(=O)OCCCCCCOP(=O)([O-])[O-].[Ca+2]
InChIInChI=1S/C10H19O6P.Ca/c1-9(2)10(11)15-7-5-3-4-6-8-16-17(12,13)14;/h1,3-8H2,2H3,(H2,12,13,14);/q;+2/p-2
InChIKeyOGAYDIRJWLHRJY-UHFFFAOYSA-L
MW304.29 g/mol
LogP0.13
Rot. Bonds9

About calcium 6-(2-methylprop-2-enoyloxy)hexyl phosphate

calcium 6-(2-methylprop-2-enoyloxy)hexyl phosphate (PubChem CID 122612776) has the molecular formula C10H17CaO6P and a molecular weight of 304.29 g/mol. Its IUPAC name is calcium 6-(2-methylprop-2-enoyloxy)hexyl phosphate.

Molecular Properties

Compound Namecalcium 6-(2-methylprop-2-enoyloxy)hexyl phosphate
PubChem CID122612776
Molecular FormulaC10H17CaO6P
Molecular Weight304.29 g/mol
Exact Mass304.04
IUPAC Namecalcium 6-(2-methylprop-2-enoyloxy)hexyl phosphate
SMILESC=C(C)C(=O)OCCCCCCOP(=O)([O-])[O-].[Ca+2]
InChIInChI=1S/C10H19O6P.Ca/c1-9(2)10(11)15-7-5-3-4-6-8-16-17(12,13)14;/h1,3-8H2,2H3,(H2,12,13,14);/q;+2/p-2
InChIKeyOGAYDIRJWLHRJY-UHFFFAOYSA-L
XLogP0.13
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

potassium bis[4-(2-methylprop-2-enoyloxy)butyl] phosphate
CID 122611569
dilithium;2-(2-methylprop-2-enoyloxy)ethyl phosphate
CID 122611995
methyl-[10-(2-methylprop-2-enoyloxy)decoxy]phosphinic acid
CID 164973932
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
4-(2-methylprop-2-enoyloxy)butyl (trimethylazaniumyl) phosphate
CID 137354173
10-(3-methylbuta-1,3-dien-2-yloxy)decyl 2-methylprop-2-enoate
CID 176866150
7-methoxyheptyl 2-methylprop-2-enoate
CID 58788817
18-dihydroxyphosphinothioyloxyoctadecyl 2-methylprop-2-enoate
CID 22708493
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
methyl-[4-(2-methylprop-2-enoyloxy)butyl]phosphinic acid
CID 139843889
4-(2-methylprop-2-enoyloxy)butyl 4-(trimethylazaniumyl)butyl phosphate
CID 87219325
3-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate;phosphoric acid
CID 87531056

Frequently Asked Questions

What is the IUPAC name of calcium 6-(2-methylprop-2-enoyloxy)hexyl phosphate?
The IUPAC name of calcium 6-(2-methylprop-2-enoyloxy)hexyl phosphate (CID 122612776) is calcium 6-(2-methylprop-2-enoyloxy)hexyl phosphate.
What is the SMILES notation for calcium 6-(2-methylprop-2-enoyloxy)hexyl phosphate?
The canonical SMILES for calcium 6-(2-methylprop-2-enoyloxy)hexyl phosphate is C=C(C)C(=O)OCCCCCCOP(=O)([O-])[O-].[Ca+2].
What is the InChIKey of calcium 6-(2-methylprop-2-enoyloxy)hexyl phosphate?
The InChIKey is OGAYDIRJWLHRJY-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H19O6P.Ca/c1-9(2)10(11)15-7-5-3-4-6-8-16-17(12,13)14;/h1,3-8H2,2H3,(H2,12,13,14);/q;+2/p-2.
What are the key properties of calcium 6-(2-methylprop-2-enoyloxy)hexyl phosphate?
calcium 6-(2-methylprop-2-enoyloxy)hexyl phosphate has a molecular weight of 304.29 g/mol, XLogP of 0.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 6-(2-methylprop-2-enoyloxy)hexyl phosphate is sourced from PubChem (CID 122612776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).