1-didodecylphosphoryldodecane

C36H75OP — CID 12543829

IUPAC1-didodecylphosphoryldodecane
SMILESCCCCCCCCCCCCP(=O)(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C36H75OP/c1-4-7-10-13-16-19-22-25-28-31-34-38(37,35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3
InChIKeyBRLCBJSJAACAFG-UHFFFAOYSA-N
MW554.97 g/mol
LogP14.11
Rot. Bonds33

About 1-didodecylphosphoryldodecane

1-didodecylphosphoryldodecane (PubChem CID 12543829) has the molecular formula C36H75OP and a molecular weight of 554.97 g/mol. Its IUPAC name is 1-didodecylphosphoryldodecane.

Molecular Properties

Compound Name1-didodecylphosphoryldodecane
PubChem CID12543829
Molecular FormulaC36H75OP
Molecular Weight554.97 g/mol
Exact Mass554.56
IUPAC Name1-didodecylphosphoryldodecane
SMILESCCCCCCCCCCCCP(=O)(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C36H75OP/c1-4-7-10-13-16-19-22-25-28-31-34-38(37,35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3
InChIKeyBRLCBJSJAACAFG-UHFFFAOYSA-N
XLogP14.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds33
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.97
LogP ≤ 514.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-dihexylphosphorylhexane;1-dioctylphosphoryloctane
CID 121237547
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-didodecylphosphoryldodecane?
The IUPAC name of 1-didodecylphosphoryldodecane (CID 12543829) is 1-didodecylphosphoryldodecane.
What is the SMILES notation for 1-didodecylphosphoryldodecane?
The canonical SMILES for 1-didodecylphosphoryldodecane is CCCCCCCCCCCCP(=O)(CCCCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of 1-didodecylphosphoryldodecane?
The InChIKey is BRLCBJSJAACAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H75OP/c1-4-7-10-13-16-19-22-25-28-31-34-38(37,35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3.
What are the key properties of 1-didodecylphosphoryldodecane?
1-didodecylphosphoryldodecane has a molecular weight of 554.97 g/mol, XLogP of 14.11, 33 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-didodecylphosphoryldodecane is sourced from PubChem (CID 12543829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).