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

C18H37O3P — CID 23300079

IUPAC3-[[ethenyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane
SMILESC=CP(=O)(OCC(CC)CCCC)OCC(CC)CCCC
InChIInChI=1S/C18H37O3P/c1-6-11-13-17(8-3)15-20-22(19,10-5)21-16-18(9-4)14-12-7-2/h10,17-18H,5-9,11-16H2,1-4H3
InChIKeyPLNJNNMYTQQLSL-UHFFFAOYSA-N
MW332.47 g/mol
LogP6.79
Rot. Bonds15

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

3-[[ethenyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane (PubChem CID 23300079) has the molecular formula C18H37O3P and a molecular weight of 332.47 g/mol. Its IUPAC name is 3-[[ethenyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane.

Molecular Properties

Compound Name3-[[ethenyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane
PubChem CID23300079
Molecular FormulaC18H37O3P
Molecular Weight332.47 g/mol
Exact Mass332.25
IUPAC Name3-[[ethenyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane
SMILESC=CP(=O)(OCC(CC)CCCC)OCC(CC)CCCC
InChIInChI=1S/C18H37O3P/c1-6-11-13-17(8-3)15-20-22(19,10-5)21-16-18(9-4)14-12-7-2/h10,17-18H,5-9,11-16H2,1-4H3
InChIKeyPLNJNNMYTQQLSL-UHFFFAOYSA-N
XLogP6.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.47
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[ethenyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane?
The IUPAC name of 3-[[ethenyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane (CID 23300079) is 3-[[ethenyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane.
What is the SMILES notation for 3-[[ethenyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane?
The canonical SMILES for 3-[[ethenyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane is C=CP(=O)(OCC(CC)CCCC)OCC(CC)CCCC.
What is the InChIKey of 3-[[ethenyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane?
The InChIKey is PLNJNNMYTQQLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37O3P/c1-6-11-13-17(8-3)15-20-22(19,10-5)21-16-18(9-4)14-12-7-2/h10,17-18H,5-9,11-16H2,1-4H3.
What are the key properties of 3-[[ethenyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane?
3-[[ethenyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane has a molecular weight of 332.47 g/mol, XLogP of 6.79, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethenyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane is sourced from PubChem (CID 23300079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).