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

C24H32O4P+ — CID 161128894

IUPAChexyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
SMILESCCCCCCOC(=O)C(C(=O)c1c(C)cc(C)cc1C)c1ccccc1.O=[PH2+]
InChIInChI=1S/C24H30O3.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/h8-10,12-13,15-16,22H,5-7,11,14H2,1-4H3;2H2/q;+1
InChIKeyFMZFOZPFSDUSAZ-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.91
Rot. Bonds9

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

hexyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium (PubChem CID 161128894) has the molecular formula C24H32O4P+ and a molecular weight of 415.49 g/mol. Its IUPAC name is hexyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium.

Molecular Properties

Compound Namehexyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
PubChem CID161128894
Molecular FormulaC24H32O4P+
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Namehexyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
SMILESCCCCCCOC(=O)C(C(=O)c1c(C)cc(C)cc1C)c1ccccc1.O=[PH2+]
InChIInChI=1S/C24H30O3.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/h8-10,12-13,15-16,22H,5-7,11,14H2,1-4H3;2H2/q;+1
InChIKeyFMZFOZPFSDUSAZ-UHFFFAOYSA-N
XLogP5.91
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.91
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

dodecyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
CID 18513978
butyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 160851565
dodecyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 161031269
dihexyl 2-phenylpropanedioate
CID 19931020
tert-butyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 158574727
oxophosphanium;2,4,4-trimethylpentyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate
CID 161323163
pentyl 3-[2,6-bis(trifluoromethyl)phenyl]-3-oxo-2-phenylpropanoate
CID 18513815
octyl 2-(2,4,6-trimethylbenzoyl)hexanoate
CID 87923398
pentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 18515021
hexyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 161319035
(2R)-3-butoxy-3-oxo-2-phenylpropanoic acid
CID 129385176
pentyl (2R)-2-hydroxy-2-phenylacetate
CID 67071786

Frequently Asked Questions

What is the IUPAC name of hexyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium?
The IUPAC name of hexyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium (CID 161128894) is hexyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium.
What is the SMILES notation for hexyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium?
The canonical SMILES for hexyl 3-oxo-2-phenyl-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 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium?
The InChIKey is FMZFOZPFSDUSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O3.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/h8-10,12-13,15-16,22H,5-7,11,14H2,1-4H3;2H2/q;+1.
What are the key properties of hexyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium?
hexyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium has a molecular weight of 415.49 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium is sourced from PubChem (CID 161128894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).