2-[ethyl(octan-2-yloxy)phosphoryl]oxyoctane

C18H39O3P — CID 170850980

IUPAC2-[ethyl(octan-2-yloxy)phosphoryl]oxyoctane
SMILESCCCCCCC(C)OP(=O)(CC)OC(C)CCCCCC
InChIInChI=1S/C18H39O3P/c1-6-9-11-13-15-17(4)20-22(19,8-3)21-18(5)16-14-12-10-7-2/h17-18H,6-16H2,1-5H3
InChIKeyZPLCJBFDBZWJIR-UHFFFAOYSA-N
MW334.48 g/mol
LogP6.95
Rot. Bonds15

About 2-[ethyl(octan-2-yloxy)phosphoryl]oxyoctane

2-[ethyl(octan-2-yloxy)phosphoryl]oxyoctane (PubChem CID 170850980) has the molecular formula C18H39O3P and a molecular weight of 334.48 g/mol. Its IUPAC name is 2-[ethyl(octan-2-yloxy)phosphoryl]oxyoctane.

Molecular Properties

Compound Name2-[ethyl(octan-2-yloxy)phosphoryl]oxyoctane
PubChem CID170850980
Molecular FormulaC18H39O3P
Molecular Weight334.48 g/mol
Exact Mass334.26
IUPAC Name2-[ethyl(octan-2-yloxy)phosphoryl]oxyoctane
SMILESCCCCCCC(C)OP(=O)(CC)OC(C)CCCCCC
InChIInChI=1S/C18H39O3P/c1-6-9-11-13-15-17(4)20-22(19,8-3)21-18(5)16-14-12-10-7-2/h17-18H,6-16H2,1-5H3
InChIKeyZPLCJBFDBZWJIR-UHFFFAOYSA-N
XLogP6.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.48
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

nonadecan-2-yl phosphate
CID 21219886
2-[octan-2-yl(octan-2-yloxy)phosphoryl]oxyoctane
CID 88710365
dioctan-2-yl phosphate;iron(2+)
CID 157379729
dipotassium;tridecan-2-yl phosphate
CID 139671549
tris(dioctan-2-yl phosphate);neodymium(3+)
CID 22237881
decan-2-yloxy(methyl)phosphinate
CID 170850603
octan-2-yloxy(propyl)phosphinic acid
CID 87194607
decan-2-yl fluoro hydrogen phosphate
CID 175171865
butyl diheptan-2-yl phosphate
CID 22497679
2-hexyloctyl octan-2-yl hydrogen phosphate
CID 139608562
dihexan-2-yl phosphate;zinc
CID 140567710
2-di(hexan-2-yl)phosphoryloxyhexane
CID 174842913

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(octan-2-yloxy)phosphoryl]oxyoctane?
The IUPAC name of 2-[ethyl(octan-2-yloxy)phosphoryl]oxyoctane (CID 170850980) is 2-[ethyl(octan-2-yloxy)phosphoryl]oxyoctane.
What is the SMILES notation for 2-[ethyl(octan-2-yloxy)phosphoryl]oxyoctane?
The canonical SMILES for 2-[ethyl(octan-2-yloxy)phosphoryl]oxyoctane is CCCCCCC(C)OP(=O)(CC)OC(C)CCCCCC.
What is the InChIKey of 2-[ethyl(octan-2-yloxy)phosphoryl]oxyoctane?
The InChIKey is ZPLCJBFDBZWJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39O3P/c1-6-9-11-13-15-17(4)20-22(19,8-3)21-18(5)16-14-12-10-7-2/h17-18H,6-16H2,1-5H3.
What are the key properties of 2-[ethyl(octan-2-yloxy)phosphoryl]oxyoctane?
2-[ethyl(octan-2-yloxy)phosphoryl]oxyoctane has a molecular weight of 334.48 g/mol, XLogP of 6.95, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(octan-2-yloxy)phosphoryl]oxyoctane is sourced from PubChem (CID 170850980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).