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

C24H51O3P — CID 88710365

IUPAC2-[octan-2-yl(octan-2-yloxy)phosphoryl]oxyoctane
SMILESCCCCCCC(C)OP(=O)(OC(C)CCCCCC)C(C)CCCCCC
InChIInChI=1S/C24H51O3P/c1-7-10-13-16-19-22(4)26-28(25,24(6)21-18-15-12-9-3)27-23(5)20-17-14-11-8-2/h22-24H,7-21H2,1-6H3
InChIKeyHJNNUSGPBGIANJ-UHFFFAOYSA-N
MW418.64 g/mol
LogP9.29
Rot. Bonds20

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

2-[octan-2-yl(octan-2-yloxy)phosphoryl]oxyoctane (PubChem CID 88710365) has the molecular formula C24H51O3P and a molecular weight of 418.64 g/mol. Its IUPAC name is 2-[octan-2-yl(octan-2-yloxy)phosphoryl]oxyoctane.

Molecular Properties

Compound Name2-[octan-2-yl(octan-2-yloxy)phosphoryl]oxyoctane
PubChem CID88710365
Molecular FormulaC24H51O3P
Molecular Weight418.64 g/mol
Exact Mass418.36
IUPAC Name2-[octan-2-yl(octan-2-yloxy)phosphoryl]oxyoctane
SMILESCCCCCCC(C)OP(=O)(OC(C)CCCCCC)C(C)CCCCCC
InChIInChI=1S/C24H51O3P/c1-7-10-13-16-19-22(4)26-28(25,24(6)21-18-15-12-9-3)27-23(5)20-17-14-11-8-2/h22-24H,7-21H2,1-6H3
InChIKeyHJNNUSGPBGIANJ-UHFFFAOYSA-N
XLogP9.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.64
LogP ≤ 59.29
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

2-[ethyl(octan-2-yloxy)phosphoryl]oxyoctane
CID 170850980
nonadecan-2-yl phosphate
CID 21219886
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
2-di(hexan-2-yl)phosphoryloxyhexane
CID 174842913
octan-2-yloxy(propyl)phosphinic acid
CID 87194607
decan-2-yl fluoro hydrogen phosphate
CID 175171865
butyl diheptan-2-yl phosphate
CID 22497679
decan-2-ylphosphonic acid
CID 22076607
heptadecan-2-ylphosphonic acid
CID 86620819

Frequently Asked Questions

What is the IUPAC name of 2-[octan-2-yl(octan-2-yloxy)phosphoryl]oxyoctane?
The IUPAC name of 2-[octan-2-yl(octan-2-yloxy)phosphoryl]oxyoctane (CID 88710365) is 2-[octan-2-yl(octan-2-yloxy)phosphoryl]oxyoctane.
What is the SMILES notation for 2-[octan-2-yl(octan-2-yloxy)phosphoryl]oxyoctane?
The canonical SMILES for 2-[octan-2-yl(octan-2-yloxy)phosphoryl]oxyoctane is CCCCCCC(C)OP(=O)(OC(C)CCCCCC)C(C)CCCCCC.
What is the InChIKey of 2-[octan-2-yl(octan-2-yloxy)phosphoryl]oxyoctane?
The InChIKey is HJNNUSGPBGIANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51O3P/c1-7-10-13-16-19-22(4)26-28(25,24(6)21-18-15-12-9-3)27-23(5)20-17-14-11-8-2/h22-24H,7-21H2,1-6H3.
What are the key properties of 2-[octan-2-yl(octan-2-yloxy)phosphoryl]oxyoctane?
2-[octan-2-yl(octan-2-yloxy)phosphoryl]oxyoctane has a molecular weight of 418.64 g/mol, XLogP of 9.29, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[octan-2-yl(octan-2-yloxy)phosphoryl]oxyoctane is sourced from PubChem (CID 88710365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).