copper(1+);diethyl oct-1-yn-3-yl phosphate

C12H22CuO4P — CID 10426447

IUPACcopper(1+);diethyl oct-1-yn-3-yl phosphate
SMILES[C-]#CC(CCCCC)OP(=O)(OCC)OCC.[Cu+]
InChIInChI=1S/C12H22O4P.Cu/c1-5-9-10-11-12(6-2)16-17(13,14-7-3)15-8-4;/h12H,5,7-11H2,1,3-4H3;/q-1;+1
InChIKeyGLDWMGUAOAQXSC-UHFFFAOYSA-N
MW324.82 g/mol
LogP3.72
Rot. Bonds10

About copper(1+);diethyl oct-1-yn-3-yl phosphate

copper(1+);diethyl oct-1-yn-3-yl phosphate (PubChem CID 10426447) has the molecular formula C12H22CuO4P and a molecular weight of 324.82 g/mol. Its IUPAC name is copper(1+);diethyl oct-1-yn-3-yl phosphate.

Molecular Properties

Compound Namecopper(1+);diethyl oct-1-yn-3-yl phosphate
PubChem CID10426447
Molecular FormulaC12H22CuO4P
Molecular Weight324.82 g/mol
Exact Mass324.06
IUPAC Namecopper(1+);diethyl oct-1-yn-3-yl phosphate
SMILES[C-]#CC(CCCCC)OP(=O)(OCC)OCC.[Cu+]
InChIInChI=1S/C12H22O4P.Cu/c1-5-9-10-11-12(6-2)16-17(13,14-7-3)15-8-4;/h12H,5,7-11H2,1,3-4H3;/q-1;+1
InChIKeyGLDWMGUAOAQXSC-UHFFFAOYSA-N
XLogP3.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.82
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-diethoxyphosphoryloxyundecanoic acid
CID 140606222
ethyl bis(2-heptylundecyl) phosphate
CID 10963237
diethyl 8-oxotetradecan-7-yl phosphate
CID 15243695
tributyl(diethoxyphosphoryloxy)phosphanium
CID 175318995
lithium 3-butoxyoct-1-yne
CID 88798955
1,1-bis(diethoxyphosphoryl)tridecane
CID 172732742
triheptatriacontan-19-yl phosphate
CID 87670645
[diethoxyphosphoryloxy(fluoro)methyl] diethyl phosphate
CID 172720622
trioctan-3-yl phosphate
CID 22497520
azane;didodecyl ethyl phosphate
CID 170436215
1-(aziridin-1-yl)propan-2-yl diethyl phosphate
CID 2784441
butyl diheptan-2-yl phosphate
CID 22497679

Frequently Asked Questions

What is the IUPAC name of copper(1+);diethyl oct-1-yn-3-yl phosphate?
The IUPAC name of copper(1+);diethyl oct-1-yn-3-yl phosphate (CID 10426447) is copper(1+);diethyl oct-1-yn-3-yl phosphate.
What is the SMILES notation for copper(1+);diethyl oct-1-yn-3-yl phosphate?
The canonical SMILES for copper(1+);diethyl oct-1-yn-3-yl phosphate is [C-]#CC(CCCCC)OP(=O)(OCC)OCC.[Cu+].
What is the InChIKey of copper(1+);diethyl oct-1-yn-3-yl phosphate?
The InChIKey is GLDWMGUAOAQXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4P.Cu/c1-5-9-10-11-12(6-2)16-17(13,14-7-3)15-8-4;/h12H,5,7-11H2,1,3-4H3;/q-1;+1.
What are the key properties of copper(1+);diethyl oct-1-yn-3-yl phosphate?
copper(1+);diethyl oct-1-yn-3-yl phosphate has a molecular weight of 324.82 g/mol, XLogP of 3.72, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);diethyl oct-1-yn-3-yl phosphate is sourced from PubChem (CID 10426447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).