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

C20H43O3P — CID 71338482

IUPAC3-[[butyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane
SMILESCCCCC(CC)COP(=O)(CCCC)OCC(CC)CCCC
InChIInChI=1S/C20H43O3P/c1-6-11-14-19(9-4)17-22-24(21,16-13-8-3)23-18-20(10-5)15-12-7-2/h19-20H,6-18H2,1-5H3
InChIKeySEESBZILTBXFEH-UHFFFAOYSA-N
MW362.54 g/mol
LogP7.45
Rot. Bonds17

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

3-[[butyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane (PubChem CID 71338482) has the molecular formula C20H43O3P and a molecular weight of 362.54 g/mol. Its IUPAC name is 3-[[butyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane.

Molecular Properties

Compound Name3-[[butyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane
PubChem CID71338482
Molecular FormulaC20H43O3P
Molecular Weight362.54 g/mol
Exact Mass362.29
IUPAC Name3-[[butyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane
SMILESCCCCC(CC)COP(=O)(CCCC)OCC(CC)CCCC
InChIInChI=1S/C20H43O3P/c1-6-11-14-19(9-4)17-22-24(21,16-13-8-3)23-18-20(10-5)15-12-7-2/h19-20H,6-18H2,1-5H3
InChIKeySEESBZILTBXFEH-UHFFFAOYSA-N
XLogP7.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.54
LogP ≤ 57.45
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-[[butyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane?
The IUPAC name of 3-[[butyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane (CID 71338482) is 3-[[butyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane.
What is the SMILES notation for 3-[[butyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane?
The canonical SMILES for 3-[[butyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane is CCCCC(CC)COP(=O)(CCCC)OCC(CC)CCCC.
What is the InChIKey of 3-[[butyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane?
The InChIKey is SEESBZILTBXFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43O3P/c1-6-11-14-19(9-4)17-22-24(21,16-13-8-3)23-18-20(10-5)15-12-7-2/h19-20H,6-18H2,1-5H3.
What are the key properties of 3-[[butyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane?
3-[[butyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane has a molecular weight of 362.54 g/mol, XLogP of 7.45, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[butyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane is sourced from PubChem (CID 71338482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).