1-dihexylphosphorylhexane;1-dioctylphosphoryloctane

C42H90O2P2 — CID 121237547

IUPAC1-dihexylphosphorylhexane;1-dioctylphosphoryloctane
SMILESCCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC.CCCCCCP(=O)(CCCCCC)CCCCCC
InChIInChI=1S/C24H51OP.C18H39OP/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-4-7-10-13-16-20(19,17-14-11-8-5-2)18-15-12-9-6-3/h4-24H2,1-3H3;4-18H2,1-3H3
InChIKeyXCKPOSFWUCCSSP-UHFFFAOYSA-N
MW689.13 g/mol
LogP16.52
Rot. Bonds36

About 1-dihexylphosphorylhexane;1-dioctylphosphoryloctane

1-dihexylphosphorylhexane;1-dioctylphosphoryloctane (PubChem CID 121237547) has the molecular formula C42H90O2P2 and a molecular weight of 689.13 g/mol. Its IUPAC name is 1-dihexylphosphorylhexane;1-dioctylphosphoryloctane.

Molecular Properties

Compound Name1-dihexylphosphorylhexane;1-dioctylphosphoryloctane
PubChem CID121237547
Molecular FormulaC42H90O2P2
Molecular Weight689.13 g/mol
Exact Mass688.64
IUPAC Name1-dihexylphosphorylhexane;1-dioctylphosphoryloctane
SMILESCCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC.CCCCCCP(=O)(CCCCCC)CCCCCC
InChIInChI=1S/C24H51OP.C18H39OP/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-4-7-10-13-16-20(19,17-14-11-8-5-2)18-15-12-9-6-3/h4-24H2,1-3H3;4-18H2,1-3H3
InChIKeyXCKPOSFWUCCSSP-UHFFFAOYSA-N
XLogP16.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.13
LogP ≤ 516.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-didodecylphosphoryldodecane
CID 12543829
8-[hexyl(octyl)phosphoryl]octan-1-ol
CID 139594287
3-[dodecyl(3-hydroxypropyl)phosphoryl]propan-1-ol
CID 89306365
2-[hexacosyl(2-hydroxyethyl)phosphoryl]ethanol
CID 172735074
CID 172720905
CID 172720905
sodium;boranuide;1-dibutylphosphorylbutane
CID 174755503
didodecylphosphinic acid;nickel
CID 87135872
didecylphosphinic acid;nickel
CID 87135973
dioctadecylphosphinic acid;nickel
CID 87136046
dihexylphosphinic acid;hexyl(propyl)phosphinic acid
CID 122574606
dioxido-oxo-tridecyl-λ5-phosphane
CID 23340102
hexylphosphonic acid;octylphosphonic acid
CID 155346901

Frequently Asked Questions

What is the IUPAC name of 1-dihexylphosphorylhexane;1-dioctylphosphoryloctane?
The IUPAC name of 1-dihexylphosphorylhexane;1-dioctylphosphoryloctane (CID 121237547) is 1-dihexylphosphorylhexane;1-dioctylphosphoryloctane.
What is the SMILES notation for 1-dihexylphosphorylhexane;1-dioctylphosphoryloctane?
The canonical SMILES for 1-dihexylphosphorylhexane;1-dioctylphosphoryloctane is CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC.CCCCCCP(=O)(CCCCCC)CCCCCC.
What is the InChIKey of 1-dihexylphosphorylhexane;1-dioctylphosphoryloctane?
The InChIKey is XCKPOSFWUCCSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51OP.C18H39OP/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-4-7-10-13-16-20(19,17-14-11-8-5-2)18-15-12-9-6-3/h4-24H2,1-3H3;4-18H2,1-3H3.
What are the key properties of 1-dihexylphosphorylhexane;1-dioctylphosphoryloctane?
1-dihexylphosphorylhexane;1-dioctylphosphoryloctane has a molecular weight of 689.13 g/mol, XLogP of 16.52, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dihexylphosphorylhexane;1-dioctylphosphoryloctane is sourced from PubChem (CID 121237547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).