bis(2-ethylhexyl) hydrogen phosphate;2-chloropropanoic acid

C19H40ClO6P — CID 174379477

IUPACbis(2-ethylhexyl) hydrogen phosphate;2-chloropropanoic acid
SMILESCC(Cl)C(=O)O.CCCCC(CC)COP(=O)(O)OCC(CC)CCCC
InChIInChI=1S/C16H35O4P.C3H5ClO2/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;1-2(4)3(5)6/h15-16H,5-14H2,1-4H3,(H,17,18);2H,1H3,(H,5,6)
InChIKeyFRJZGXIGYMAKSK-UHFFFAOYSA-N
MW430.95 g/mol
LogP6.25
Rot. Bonds15

About bis(2-ethylhexyl) hydrogen phosphate;2-chloropropanoic acid

bis(2-ethylhexyl) hydrogen phosphate;2-chloropropanoic acid (PubChem CID 174379477) has the molecular formula C19H40ClO6P and a molecular weight of 430.95 g/mol. Its IUPAC name is bis(2-ethylhexyl) hydrogen phosphate;2-chloropropanoic acid.

Molecular Properties

Compound Namebis(2-ethylhexyl) hydrogen phosphate;2-chloropropanoic acid
PubChem CID174379477
Molecular FormulaC19H40ClO6P
Molecular Weight430.95 g/mol
Exact Mass430.23
IUPAC Namebis(2-ethylhexyl) hydrogen phosphate;2-chloropropanoic acid
SMILESCC(Cl)C(=O)O.CCCCC(CC)COP(=O)(O)OCC(CC)CCCC
InChIInChI=1S/C16H35O4P.C3H5ClO2/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;1-2(4)3(5)6/h15-16H,5-14H2,1-4H3,(H,17,18);2H,1H3,(H,5,6)
InChIKeyFRJZGXIGYMAKSK-UHFFFAOYSA-N
XLogP6.25
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.95
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;bis(2-ethylhexyl) hydrogen phosphate;carbonic acid
CID 174232121
bis(2-ethyloctyl) hydrogen phosphate
CID 15134822
aziridine;bis(2-ethylhexyl) hydrogen phosphate
CID 161127551
2-ethylhexyl 8-methylnonyl hydrogen phosphate
CID 174470689
butyl(2-ethylhexoxy)phosphinic acid
CID 57079247
CID 87184341
CID 87184341
CID 131883274
CID 131883274
[2-ethylhexoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate
CID 57171045
dihexylphosphorylmethyl 2-ethylhexyl hydrogen phosphate
CID 100928697
sodium;2-ethylhexyl dihydrogen phosphate;hydride
CID 173063880
bis(2-decylpentadecyl) hydrogen phosphate
CID 57320275
2-ethylhexoxy(hexyl)phosphinic acid
CID 141274612

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) hydrogen phosphate;2-chloropropanoic acid?
The IUPAC name of bis(2-ethylhexyl) hydrogen phosphate;2-chloropropanoic acid (CID 174379477) is bis(2-ethylhexyl) hydrogen phosphate;2-chloropropanoic acid.
What is the SMILES notation for bis(2-ethylhexyl) hydrogen phosphate;2-chloropropanoic acid?
The canonical SMILES for bis(2-ethylhexyl) hydrogen phosphate;2-chloropropanoic acid is CC(Cl)C(=O)O.CCCCC(CC)COP(=O)(O)OCC(CC)CCCC.
What is the InChIKey of bis(2-ethylhexyl) hydrogen phosphate;2-chloropropanoic acid?
The InChIKey is FRJZGXIGYMAKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O4P.C3H5ClO2/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;1-2(4)3(5)6/h15-16H,5-14H2,1-4H3,(H,17,18);2H,1H3,(H,5,6).
What are the key properties of bis(2-ethylhexyl) hydrogen phosphate;2-chloropropanoic acid?
bis(2-ethylhexyl) hydrogen phosphate;2-chloropropanoic acid has a molecular weight of 430.95 g/mol, XLogP of 6.25, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) hydrogen phosphate;2-chloropropanoic acid is sourced from PubChem (CID 174379477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).