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

C24H38O4P+ — CID 161319035

IUPAChexyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
SMILESCCCCCCOC(=O)C(C(=O)c1c(C)cc(C)cc1C)C1CCCCC1.O=[PH2+]
InChIInChI=1S/C24H36O3.H2OP/c1-5-6-7-11-14-27-24(26)22(20-12-9-8-10-13-20)23(25)21-18(3)15-17(2)16-19(21)4;1-2/h15-16,20,22H,5-14H2,1-4H3;2H2/q;+1
InChIKeyOESUKZFRNFMNRP-UHFFFAOYSA-N
MW421.54 g/mol
LogP6.32
Rot. Bonds9

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

hexyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium (PubChem CID 161319035) has the molecular formula C24H38O4P+ and a molecular weight of 421.54 g/mol. Its IUPAC name is hexyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium.

Molecular Properties

Compound Namehexyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
PubChem CID161319035
Molecular FormulaC24H38O4P+
Molecular Weight421.54 g/mol
Exact Mass421.25
IUPAC Namehexyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
SMILESCCCCCCOC(=O)C(C(=O)c1c(C)cc(C)cc1C)C1CCCCC1.O=[PH2+]
InChIInChI=1S/C24H36O3.H2OP/c1-5-6-7-11-14-27-24(26)22(20-12-9-8-10-13-20)23(25)21-18(3)15-17(2)16-19(21)4;1-2/h15-16,20,22H,5-14H2,1-4H3;2H2/q;+1
InChIKeyOESUKZFRNFMNRP-UHFFFAOYSA-N
XLogP6.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 56.32
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'}

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Related Compounds

butyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 162038245
2-methoxyethyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propaneperoxoate;oxophosphanium
CID 162258784
octyl 2-(2,4,6-trimethylbenzoyl)hexanoate
CID 87923398
hexyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 161128894
octyl 2-amino-2-cyclohexylacetate
CID 63539863
1-O-ethyl 3-O-(6-methylheptyl) 2-cyclopentylpropanedioate
CID 174749012
ethyl 2-cyclohexyl-3-(4-methylphenyl)-3-oxopropanoate
CID 23650263
3-methylbutyl 2-(2,4,6-trimethylbenzoyl)hexanoate;oxophosphanium
CID 158899311
butyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate;oxophosphanium
CID 162162036
oxophosphanium;propyl 4-methyl-2-(2,4,6-trimethylbenzoyl)pentanoate
CID 160672424
1-(2,4,6-trimethylbenzoyl)peroxydecyl 2,4,6-trimethylbenzenecarboperoxoate
CID 173266980
cyclohexyl 2,3-dihydroxypropanoate;hexyl 2,3-dihydroxypropanoate
CID 166679999

Frequently Asked Questions

What is the IUPAC name of hexyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium?
The IUPAC name of hexyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium (CID 161319035) is hexyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium.
What is the SMILES notation for hexyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium?
The canonical SMILES for hexyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium is CCCCCCOC(=O)C(C(=O)c1c(C)cc(C)cc1C)C1CCCCC1.O=[PH2+].
What is the InChIKey of hexyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium?
The InChIKey is OESUKZFRNFMNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O3.H2OP/c1-5-6-7-11-14-27-24(26)22(20-12-9-8-10-13-20)23(25)21-18(3)15-17(2)16-19(21)4;1-2/h15-16,20,22H,5-14H2,1-4H3;2H2/q;+1.
What are the key properties of hexyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium?
hexyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium has a molecular weight of 421.54 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium is sourced from PubChem (CID 161319035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).