3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane

C17H37O3P — CID 566100

IUPAC3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane
SMILESCCCCC(CC)COP(C)(=O)OCC(CC)CCCC
InChIInChI=1S/C17H37O3P/c1-6-10-12-16(8-3)14-19-21(5,18)20-15-17(9-4)13-11-7-2/h16-17H,6-15H2,1-5H3
InChIKeyWINPVPIHRINJKI-UHFFFAOYSA-N
MW320.45 g/mol
LogP6.28
Rot. Bonds14

About 3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane

3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane (PubChem CID 566100) has the molecular formula C17H37O3P and a molecular weight of 320.45 g/mol. Its IUPAC name is 3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane.

Molecular Properties

Compound Name3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane
PubChem CID566100
Molecular FormulaC17H37O3P
Molecular Weight320.45 g/mol
Exact Mass320.25
IUPAC Name3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane
SMILESCCCCC(CC)COP(C)(=O)OCC(CC)CCCC
InChIInChI=1S/C17H37O3P/c1-6-10-12-16(8-3)14-19-21(5,18)20-15-17(9-4)13-11-7-2/h16-17H,6-15H2,1-5H3
InChIKeyWINPVPIHRINJKI-UHFFFAOYSA-N
XLogP6.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.45
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tris(bis(2-ethylhexyl) phosphate);lanthanum(3+)
CID 18461867
3-[[disulfanyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane
CID 173420087
bis(2-ethylhexyl) phosphate;cobalt
CID 174438001
CID 87184341
CID 87184341
magnesium bis(2-ethylhexyl) phosphate
CID 23071492
CID 131883274
CID 131883274
bis[bis(2-ethylhexoxy)phosphoryloxy]indiganyl bis(2-ethylhexyl) phosphate
CID 16704221
sodium;2-ethylhexyl dihydrogen phosphate;hydride
CID 173063880
bis(2-ethylhexyl) 2-(2-hydroxyethyl)hexyl phosphate
CID 169438347
potassium 2-ethylhexyl hydrogen phosphate
CID 23690393
bis(2-ethylhexyl) trimethylsilyl phosphate
CID 21351371
butyl(2-ethylhexoxy)phosphinic acid
CID 57079247

Frequently Asked Questions

What is the IUPAC name of 3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane?
The IUPAC name of 3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane (CID 566100) is 3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane.
What is the SMILES notation for 3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane?
The canonical SMILES for 3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane is CCCCC(CC)COP(C)(=O)OCC(CC)CCCC.
What is the InChIKey of 3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane?
The InChIKey is WINPVPIHRINJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37O3P/c1-6-10-12-16(8-3)14-19-21(5,18)20-15-17(9-4)13-11-7-2/h16-17H,6-15H2,1-5H3.
What are the key properties of 3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane?
3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane has a molecular weight of 320.45 g/mol, XLogP of 6.28, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane is sourced from PubChem (CID 566100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).