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

C30H75O20P5 — CID 159765475

IUPACdiethyl 2-methylpropyl phosphate;dimethyl 2-methylpropyl phosphate;ethyl methyl 2-methylpropyl phosphate;methyl 2-methylpropyl hydrogen phosphate;2-methylpropyl dihydrogen phosphate
SMILESCC(C)COP(=O)(O)O.CCOP(=O)(OC)OCC(C)C.CCOP(=O)(OCC)OCC(C)C.COP(=O)(O)OCC(C)C.COP(=O)(OC)OCC(C)C
InChIInChI=1S/C8H19O4P.C7H17O4P.C6H15O4P.C5H13O4P.C4H11O4P/c1-5-10-13(9,11-6-2)12-7-8(3)4;1-5-10-12(8,9-4)11-6-7(2)3;1-6(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/h8H,5-7H2,1-4H3;7H,5-6H2,1-4H3;6H,5H2,1-4H3;5H,4H2,1-3H3,(H,6,7);4H,3H2,1-2H3,(H2,5,6,7)
InChIKeyNFLCDUYVQDXDMV-UHFFFAOYSA-N
MW910.78 g/mol
LogP9.51
Rot. Bonds25

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

diethyl 2-methylpropyl phosphate;dimethyl 2-methylpropyl phosphate;ethyl methyl 2-methylpropyl phosphate;methyl 2-methylpropyl hydrogen phosphate;2-methylpropyl dihydrogen phosphate (PubChem CID 159765475) has the molecular formula C30H75O20P5 and a molecular weight of 910.78 g/mol. Its IUPAC name is diethyl 2-methylpropyl phosphate;dimethyl 2-methylpropyl phosphate;ethyl methyl 2-methylpropyl phosphate;methyl 2-methylpropyl hydrogen phosphate;2-methylpropyl dihydrogen phosphate.

Molecular Properties

Compound Namediethyl 2-methylpropyl phosphate;dimethyl 2-methylpropyl phosphate;ethyl methyl 2-methylpropyl phosphate;methyl 2-methylpropyl hydrogen phosphate;2-methylpropyl dihydrogen phosphate
PubChem CID159765475
Molecular FormulaC30H75O20P5
Molecular Weight910.78 g/mol
Exact Mass910.35
IUPAC Namediethyl 2-methylpropyl phosphate;dimethyl 2-methylpropyl phosphate;ethyl methyl 2-methylpropyl phosphate;methyl 2-methylpropyl hydrogen phosphate;2-methylpropyl dihydrogen phosphate
SMILESCC(C)COP(=O)(O)O.CCOP(=O)(OC)OCC(C)C.CCOP(=O)(OCC)OCC(C)C.COP(=O)(O)OCC(C)C.COP(=O)(OC)OCC(C)C
InChIInChI=1S/C8H19O4P.C7H17O4P.C6H15O4P.C5H13O4P.C4H11O4P/c1-5-10-13(9,11-6-2)12-7-8(3)4;1-5-10-12(8,9-4)11-6-7(2)3;1-6(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/h8H,5-7H2,1-4H3;7H,5-6H2,1-4H3;6H,5H2,1-4H3;5H,4H2,1-3H3,(H,6,7);4H,3H2,1-2H3,(H2,5,6,7)
InChIKeyNFLCDUYVQDXDMV-UHFFFAOYSA-N
XLogP9.51
TPSA256.80 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.78
LogP ≤ 59.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-methylpropyl phosphate;dimethyl 2-methylpropyl phosphate;ethyl methyl 2-methylpropyl phosphate;methyl 2-methylpropyl hydrogen phosphate;2-methylpropyl dihydrogen phosphate?
The IUPAC name of diethyl 2-methylpropyl phosphate;dimethyl 2-methylpropyl phosphate;ethyl methyl 2-methylpropyl phosphate;methyl 2-methylpropyl hydrogen phosphate;2-methylpropyl dihydrogen phosphate (CID 159765475) is diethyl 2-methylpropyl phosphate;dimethyl 2-methylpropyl phosphate;ethyl methyl 2-methylpropyl phosphate;methyl 2-methylpropyl hydrogen phosphate;2-methylpropyl dihydrogen phosphate.
What is the SMILES notation for diethyl 2-methylpropyl phosphate;dimethyl 2-methylpropyl phosphate;ethyl methyl 2-methylpropyl phosphate;methyl 2-methylpropyl hydrogen phosphate;2-methylpropyl dihydrogen phosphate?
The canonical SMILES for diethyl 2-methylpropyl phosphate;dimethyl 2-methylpropyl phosphate;ethyl methyl 2-methylpropyl phosphate;methyl 2-methylpropyl hydrogen phosphate;2-methylpropyl dihydrogen phosphate is CC(C)COP(=O)(O)O.CCOP(=O)(OC)OCC(C)C.CCOP(=O)(OCC)OCC(C)C.COP(=O)(O)OCC(C)C.COP(=O)(OC)OCC(C)C.
What is the InChIKey of diethyl 2-methylpropyl phosphate;dimethyl 2-methylpropyl phosphate;ethyl methyl 2-methylpropyl phosphate;methyl 2-methylpropyl hydrogen phosphate;2-methylpropyl dihydrogen phosphate?
The InChIKey is NFLCDUYVQDXDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19O4P.C7H17O4P.C6H15O4P.C5H13O4P.C4H11O4P/c1-5-10-13(9,11-6-2)12-7-8(3)4;1-5-10-12(8,9-4)11-6-7(2)3;1-6(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/h8H,5-7H2,1-4H3;7H,5-6H2,1-4H3;6H,5H2,1-4H3;5H,4H2,1-3H3,(H,6,7);4H,3H2,1-2H3,(H2,5,6,7).
What are the key properties of diethyl 2-methylpropyl phosphate;dimethyl 2-methylpropyl phosphate;ethyl methyl 2-methylpropyl phosphate;methyl 2-methylpropyl hydrogen phosphate;2-methylpropyl dihydrogen phosphate?
diethyl 2-methylpropyl phosphate;dimethyl 2-methylpropyl phosphate;ethyl methyl 2-methylpropyl phosphate;methyl 2-methylpropyl hydrogen phosphate;2-methylpropyl dihydrogen phosphate has a molecular weight of 910.78 g/mol, XLogP of 9.51, 25 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methylpropyl phosphate;dimethyl 2-methylpropyl phosphate;ethyl methyl 2-methylpropyl phosphate;methyl 2-methylpropyl hydrogen phosphate;2-methylpropyl dihydrogen phosphate is sourced from PubChem (CID 159765475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).