butyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium

C22H34O4P+ — CID 162038245

IUPACbutyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
SMILESCCCCOC(=O)C(C(=O)c1c(C)cc(C)cc1C)C1CCCCC1.O=[PH2+]
InChIInChI=1S/C22H32O3.H2OP/c1-5-6-12-25-22(24)20(18-10-8-7-9-11-18)21(23)19-16(3)13-15(2)14-17(19)4;1-2/h13-14,18,20H,5-12H2,1-4H3;2H2/q;+1
InChIKeyWDJNZYOOICDGKH-UHFFFAOYSA-N
MW393.48 g/mol
LogP5.54
Rot. Bonds7

About butyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium

butyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium (PubChem CID 162038245) has the molecular formula C22H34O4P+ and a molecular weight of 393.48 g/mol. Its IUPAC name is butyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium.

Molecular Properties

Compound Namebutyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
PubChem CID162038245
Molecular FormulaC22H34O4P+
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Namebutyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
SMILESCCCCOC(=O)C(C(=O)c1c(C)cc(C)cc1C)C1CCCCC1.O=[PH2+]
InChIInChI=1S/C22H32O3.H2OP/c1-5-6-12-25-22(24)20(18-10-8-7-9-11-18)21(23)19-16(3)13-15(2)14-17(19)4;1-2/h13-14,18,20H,5-12H2,1-4H3;2H2/q;+1
InChIKeyWDJNZYOOICDGKH-UHFFFAOYSA-N
XLogP5.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze butyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;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

hexyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 161319035
2-methoxyethyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propaneperoxoate;oxophosphanium
CID 162258784
ethyl 2-cyclohexyl-3-(4-methylphenyl)-3-oxopropanoate
CID 23650263
butyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate;oxophosphanium
CID 162162036
3-methylbutyl 2-(2,4,6-trimethylbenzoyl)hexanoate;oxophosphanium
CID 158899311
hexyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 161128894
butyl (2R)-2-cyclopentyl-2-hydroxyacetate
CID 177105637
oxophosphanium;propyl 4-methyl-2-(2,4,6-trimethylbenzoyl)pentanoate
CID 160672424
butyl 3,4-diamino-2-cyclohexyl-3-methylsulfinyl-4-oxobutanoate
CID 162128765
1-O-ethyl 3-O-(6-methylheptyl) 2-cyclopentylpropanedioate
CID 174749012
1-O-butyl 3-O-(1-cyclohexylethyl) 2-butylpropanedioate
CID 174872844
[(1R)-1-[(2R,5R)-5-[(1R)-1-(2,4,6-trimethylbenzoyl)oxypentyl]oxolan-2-yl]pentyl] 2,4,6-trimethylbenzoate
CID 10369943

Frequently Asked Questions

What is the IUPAC name of butyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium?
The IUPAC name of butyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium (CID 162038245) is butyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium.
What is the SMILES notation for butyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium?
The canonical SMILES for butyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium is CCCCOC(=O)C(C(=O)c1c(C)cc(C)cc1C)C1CCCCC1.O=[PH2+].
What is the InChIKey of butyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium?
The InChIKey is WDJNZYOOICDGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3.H2OP/c1-5-6-12-25-22(24)20(18-10-8-7-9-11-18)21(23)19-16(3)13-15(2)14-17(19)4;1-2/h13-14,18,20H,5-12H2,1-4H3;2H2/q;+1.
What are the key properties of butyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium?
butyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium has a molecular weight of 393.48 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium is sourced from PubChem (CID 162038245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).