1-[6-methylhept-1-enyl(octoxy)phosphoryl]oxyoctane

C24H49O3P — CID 54158121

IUPAC1-[6-methylhept-1-enyl(octoxy)phosphoryl]oxyoctane
SMILESCCCCCCCCOP(=O)(C=CCCCC(C)C)OCCCCCCCC
InChIInChI=1S/C24H49O3P/c1-5-7-9-11-13-17-21-26-28(25,23-19-15-16-20-24(3)4)27-22-18-14-12-10-8-6-2/h19,23-24H,5-18,20-22H2,1-4H3
InChIKeyOMMSAGRQXWVYEA-UHFFFAOYSA-N
MW416.63 g/mol
LogP9.27
Rot. Bonds21

About 1-[6-methylhept-1-enyl(octoxy)phosphoryl]oxyoctane

1-[6-methylhept-1-enyl(octoxy)phosphoryl]oxyoctane (PubChem CID 54158121) has the molecular formula C24H49O3P and a molecular weight of 416.63 g/mol. Its IUPAC name is 1-[6-methylhept-1-enyl(octoxy)phosphoryl]oxyoctane.

Molecular Properties

Compound Name1-[6-methylhept-1-enyl(octoxy)phosphoryl]oxyoctane
PubChem CID54158121
Molecular FormulaC24H49O3P
Molecular Weight416.63 g/mol
Exact Mass416.34
IUPAC Name1-[6-methylhept-1-enyl(octoxy)phosphoryl]oxyoctane
SMILESCCCCCCCCOP(=O)(C=CCCCC(C)C)OCCCCCCCC
InChIInChI=1S/C24H49O3P/c1-5-7-9-11-13-17-21-26-28(25,23-19-15-16-20-24(3)4)27-22-18-14-12-10-8-6-2/h19,23-24H,5-18,20-22H2,1-4H3
InChIKeyOMMSAGRQXWVYEA-UHFFFAOYSA-N
XLogP9.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.63
LogP ≤ 59.27
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-[6-methylhept-1-enyl(octoxy)phosphoryl]oxyoctane?
The IUPAC name of 1-[6-methylhept-1-enyl(octoxy)phosphoryl]oxyoctane (CID 54158121) is 1-[6-methylhept-1-enyl(octoxy)phosphoryl]oxyoctane.
What is the SMILES notation for 1-[6-methylhept-1-enyl(octoxy)phosphoryl]oxyoctane?
The canonical SMILES for 1-[6-methylhept-1-enyl(octoxy)phosphoryl]oxyoctane is CCCCCCCCOP(=O)(C=CCCCC(C)C)OCCCCCCCC.
What is the InChIKey of 1-[6-methylhept-1-enyl(octoxy)phosphoryl]oxyoctane?
The InChIKey is OMMSAGRQXWVYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49O3P/c1-5-7-9-11-13-17-21-26-28(25,23-19-15-16-20-24(3)4)27-22-18-14-12-10-8-6-2/h19,23-24H,5-18,20-22H2,1-4H3.
What are the key properties of 1-[6-methylhept-1-enyl(octoxy)phosphoryl]oxyoctane?
1-[6-methylhept-1-enyl(octoxy)phosphoryl]oxyoctane has a molecular weight of 416.63 g/mol, XLogP of 9.27, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methylhept-1-enyl(octoxy)phosphoryl]oxyoctane is sourced from PubChem (CID 54158121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).