1-[[(E)-oct-1-enyl]-octoxyphosphoryl]oxyoctane

C24H49O3P — CID 6446661

IUPAC1-[[(E)-oct-1-enyl]-octoxyphosphoryl]oxyoctane
SMILESCCCCCC/C=C/P(=O)(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C24H49O3P/c1-4-7-10-13-16-19-22-26-28(25,24-21-18-15-12-9-6-3)27-23-20-17-14-11-8-5-2/h21,24H,4-20,22-23H2,1-3H3/b24-21+
InChIKeyDHKKPZMPGSORTG-DARPEHSRSA-N
MW416.63 g/mol
LogP9.42
Rot. Bonds22

About 1-[[(E)-oct-1-enyl]-octoxyphosphoryl]oxyoctane

1-[[(E)-oct-1-enyl]-octoxyphosphoryl]oxyoctane (PubChem CID 6446661) has the molecular formula C24H49O3P and a molecular weight of 416.63 g/mol. Its IUPAC name is 1-[[(E)-oct-1-enyl]-octoxyphosphoryl]oxyoctane.

Molecular Properties

Compound Name1-[[(E)-oct-1-enyl]-octoxyphosphoryl]oxyoctane
PubChem CID6446661
Molecular FormulaC24H49O3P
Molecular Weight416.63 g/mol
Exact Mass416.34
IUPAC Name1-[[(E)-oct-1-enyl]-octoxyphosphoryl]oxyoctane
SMILESCCCCCC/C=C/P(=O)(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C24H49O3P/c1-4-7-10-13-16-19-22-26-28(25,24-21-18-15-12-9-6-3)27-23-20-17-14-11-8-5-2/h21,24H,4-20,22-23H2,1-3H3/b24-21+
InChIKeyDHKKPZMPGSORTG-DARPEHSRSA-N
XLogP9.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.63
LogP ≤ 59.42
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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Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-oct-1-enyl]-octoxyphosphoryl]oxyoctane?
The IUPAC name of 1-[[(E)-oct-1-enyl]-octoxyphosphoryl]oxyoctane (CID 6446661) is 1-[[(E)-oct-1-enyl]-octoxyphosphoryl]oxyoctane.
What is the SMILES notation for 1-[[(E)-oct-1-enyl]-octoxyphosphoryl]oxyoctane?
The canonical SMILES for 1-[[(E)-oct-1-enyl]-octoxyphosphoryl]oxyoctane is CCCCCC/C=C/P(=O)(OCCCCCCCC)OCCCCCCCC.
What is the InChIKey of 1-[[(E)-oct-1-enyl]-octoxyphosphoryl]oxyoctane?
The InChIKey is DHKKPZMPGSORTG-DARPEHSRSA-N. The full InChI is InChI=1S/C24H49O3P/c1-4-7-10-13-16-19-22-26-28(25,24-21-18-15-12-9-6-3)27-23-20-17-14-11-8-5-2/h21,24H,4-20,22-23H2,1-3H3/b24-21+.
What are the key properties of 1-[[(E)-oct-1-enyl]-octoxyphosphoryl]oxyoctane?
1-[[(E)-oct-1-enyl]-octoxyphosphoryl]oxyoctane has a molecular weight of 416.63 g/mol, XLogP of 9.42, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-oct-1-enyl]-octoxyphosphoryl]oxyoctane is sourced from PubChem (CID 6446661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).