dimethyl 2-methylpropyl phosphate;methyl 2-methylpropyl hydrogen phosphate;2-methylpropyl dihydrogen phosphate

C15H39O12P3 — CID 158082570

IUPACdimethyl 2-methylpropyl phosphate;methyl 2-methylpropyl hydrogen phosphate;2-methylpropyl dihydrogen phosphate
SMILESCC(C)COP(=O)(O)O.COP(=O)(O)OCC(C)C.COP(=O)(OC)OCC(C)C
InChIInChI=1S/C6H15O4P.C5H13O4P.C4H11O4P/c1-6(2)5-10-11(7,8-3)9-4;1-5(2)4-9-10(6,7)8-3;1-4(2)3-8-9(5,6)7/h6H,5H2,1-4H3;5H,4H2,1-3H3,(H,6,7);4H,3H2,1-2H3,(H2,5,6,7)
InChIKeyFNDAUAWRHCNZKJ-UHFFFAOYSA-N
MW504.39 g/mol
LogP4.22
Rot. Bonds12

About dimethyl 2-methylpropyl phosphate;methyl 2-methylpropyl hydrogen phosphate;2-methylpropyl dihydrogen phosphate

dimethyl 2-methylpropyl phosphate;methyl 2-methylpropyl hydrogen phosphate;2-methylpropyl dihydrogen phosphate (PubChem CID 158082570) has the molecular formula C15H39O12P3 and a molecular weight of 504.39 g/mol. Its IUPAC name is dimethyl 2-methylpropyl phosphate;methyl 2-methylpropyl hydrogen phosphate;2-methylpropyl dihydrogen phosphate.

Molecular Properties

Compound Namedimethyl 2-methylpropyl phosphate;methyl 2-methylpropyl hydrogen phosphate;2-methylpropyl dihydrogen phosphate
PubChem CID158082570
Molecular FormulaC15H39O12P3
Molecular Weight504.39 g/mol
Exact Mass504.17
IUPAC Namedimethyl 2-methylpropyl phosphate;methyl 2-methylpropyl hydrogen phosphate;2-methylpropyl dihydrogen phosphate
SMILESCC(C)COP(=O)(O)O.COP(=O)(O)OCC(C)C.COP(=O)(OC)OCC(C)C
InChIInChI=1S/C6H15O4P.C5H13O4P.C4H11O4P/c1-6(2)5-10-11(7,8-3)9-4;1-5(2)4-9-10(6,7)8-3;1-4(2)3-8-9(5,6)7/h6H,5H2,1-4H3;5H,4H2,1-3H3,(H,6,7);4H,3H2,1-2H3,(H2,5,6,7)
InChIKeyFNDAUAWRHCNZKJ-UHFFFAOYSA-N
XLogP4.22
TPSA167.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.39
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methylpropyl phosphate;methyl 2-methylpropyl hydrogen phosphate;2-methylpropyl dihydrogen phosphate?
The IUPAC name of dimethyl 2-methylpropyl phosphate;methyl 2-methylpropyl hydrogen phosphate;2-methylpropyl dihydrogen phosphate (CID 158082570) is dimethyl 2-methylpropyl phosphate;methyl 2-methylpropyl hydrogen phosphate;2-methylpropyl dihydrogen phosphate.
What is the SMILES notation for dimethyl 2-methylpropyl phosphate;methyl 2-methylpropyl hydrogen phosphate;2-methylpropyl dihydrogen phosphate?
The canonical SMILES for dimethyl 2-methylpropyl phosphate;methyl 2-methylpropyl hydrogen phosphate;2-methylpropyl dihydrogen phosphate is CC(C)COP(=O)(O)O.COP(=O)(O)OCC(C)C.COP(=O)(OC)OCC(C)C.
What is the InChIKey of dimethyl 2-methylpropyl phosphate;methyl 2-methylpropyl hydrogen phosphate;2-methylpropyl dihydrogen phosphate?
The InChIKey is FNDAUAWRHCNZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15O4P.C5H13O4P.C4H11O4P/c1-6(2)5-10-11(7,8-3)9-4;1-5(2)4-9-10(6,7)8-3;1-4(2)3-8-9(5,6)7/h6H,5H2,1-4H3;5H,4H2,1-3H3,(H,6,7);4H,3H2,1-2H3,(H2,5,6,7).
What are the key properties of dimethyl 2-methylpropyl phosphate;methyl 2-methylpropyl hydrogen phosphate;2-methylpropyl dihydrogen phosphate?
dimethyl 2-methylpropyl phosphate;methyl 2-methylpropyl hydrogen phosphate;2-methylpropyl dihydrogen phosphate has a molecular weight of 504.39 g/mol, XLogP of 4.22, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methylpropyl phosphate;methyl 2-methylpropyl hydrogen phosphate;2-methylpropyl dihydrogen phosphate is sourced from PubChem (CID 158082570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).