(4-acetyloxy-4-cyanobutoxy)-(2-methylpropyl)-oxophosphanium

C11H19NO4P+ — CID 175143909

IUPAC(4-acetyloxy-4-cyanobutoxy)-(2-methylpropyl)-oxophosphanium
SMILESCC(=O)OC(C#N)CCCO[P+](=O)CC(C)C
InChIInChI=1S/C11H19NO4P/c1-9(2)8-17(14)15-6-4-5-11(7-12)16-10(3)13/h9,11H,4-6,8H2,1-3H3/q+1
InChIKeyFTTYKNFUDREVGL-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.64
Rot. Bonds8

About (4-acetyloxy-4-cyanobutoxy)-(2-methylpropyl)-oxophosphanium

(4-acetyloxy-4-cyanobutoxy)-(2-methylpropyl)-oxophosphanium (PubChem CID 175143909) has the molecular formula C11H19NO4P+ and a molecular weight of 260.25 g/mol. Its IUPAC name is (4-acetyloxy-4-cyanobutoxy)-(2-methylpropyl)-oxophosphanium.

Molecular Properties

Compound Name(4-acetyloxy-4-cyanobutoxy)-(2-methylpropyl)-oxophosphanium
PubChem CID175143909
Molecular FormulaC11H19NO4P+
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name(4-acetyloxy-4-cyanobutoxy)-(2-methylpropyl)-oxophosphanium
SMILESCC(=O)OC(C#N)CCCO[P+](=O)CC(C)C
InChIInChI=1S/C11H19NO4P/c1-9(2)8-17(14)15-6-4-5-11(7-12)16-10(3)13/h9,11H,4-6,8H2,1-3H3/q+1
InChIKeyFTTYKNFUDREVGL-UHFFFAOYSA-N
XLogP2.64
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-acetyloxy-4-cyanobutoxy)-(2-methylpropyl)-oxophosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4S)-4-acetyloxy-4-cyanobutyl] acetate
CID 71407539
[(1R)-4-bromo-1-cyanobutyl] acetate
CID 102294115
[(1R)-5-bromo-1-cyanopentyl] acetate
CID 102294116
(3,5-diacetyloxy-5-cyanopentan-2-yl) acetate
CID 603543
1-cyanobut-3-enyl acetate
CID 73018161
(1-cyano-1,4-dimethoxypentan-3-yl) acetate
CID 547756
[acetyloxy(cyano)methyl]-oxo-propan-2-yloxyphosphanium
CID 130464311
[(1S)-1-cyanooctyl] propanoate
CID 71354114
1-cyanoheptyl methyl carbonate
CID 10420302
[(1R)-1-cyanohexyl] ethyl carbonate
CID 101208151
[(1S)-1-cyanohexyl] ethyl carbonate
CID 11492118
[(1S)-1-cyano-3-methylbutyl] propanoate
CID 131848943

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-4-cyanobutoxy)-(2-methylpropyl)-oxophosphanium?
The IUPAC name of (4-acetyloxy-4-cyanobutoxy)-(2-methylpropyl)-oxophosphanium (CID 175143909) is (4-acetyloxy-4-cyanobutoxy)-(2-methylpropyl)-oxophosphanium.
What is the SMILES notation for (4-acetyloxy-4-cyanobutoxy)-(2-methylpropyl)-oxophosphanium?
The canonical SMILES for (4-acetyloxy-4-cyanobutoxy)-(2-methylpropyl)-oxophosphanium is CC(=O)OC(C#N)CCCO[P+](=O)CC(C)C.
What is the InChIKey of (4-acetyloxy-4-cyanobutoxy)-(2-methylpropyl)-oxophosphanium?
The InChIKey is FTTYKNFUDREVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4P/c1-9(2)8-17(14)15-6-4-5-11(7-12)16-10(3)13/h9,11H,4-6,8H2,1-3H3/q+1.
What are the key properties of (4-acetyloxy-4-cyanobutoxy)-(2-methylpropyl)-oxophosphanium?
(4-acetyloxy-4-cyanobutoxy)-(2-methylpropyl)-oxophosphanium has a molecular weight of 260.25 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-4-cyanobutoxy)-(2-methylpropyl)-oxophosphanium is sourced from PubChem (CID 175143909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).