butyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium

C25H34O4P+ — CID 160851565

IUPACbutyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
SMILESCCCCOC(=O)C(C(=O)c1c(C)cc(C(C)(C)C)cc1C)c1ccccc1.O=[PH2+]
InChIInChI=1S/C25H32O3.H2OP/c1-7-8-14-28-24(27)22(19-12-10-9-11-13-19)23(26)21-17(2)15-20(16-18(21)3)25(4,5)6;1-2/h9-13,15-16,22H,7-8,14H2,1-6H3;2H2/q;+1
InChIKeyNNFIYXGTTCJJKS-UHFFFAOYSA-N
MW429.52 g/mol
LogP6.12
Rot. Bonds7

About butyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium

butyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium (PubChem CID 160851565) has the molecular formula C25H34O4P+ and a molecular weight of 429.52 g/mol. Its IUPAC name is butyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium.

Molecular Properties

Compound Namebutyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
PubChem CID160851565
Molecular FormulaC25H34O4P+
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Namebutyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
SMILESCCCCOC(=O)C(C(=O)c1c(C)cc(C(C)(C)C)cc1C)c1ccccc1.O=[PH2+]
InChIInChI=1S/C25H32O3.H2OP/c1-7-8-14-28-24(27)22(19-12-10-9-11-13-19)23(26)21-17(2)15-20(16-18(21)3)25(4,5)6;1-2/h9-13,15-16,22H,7-8,14H2,1-6H3;2H2/q;+1
InChIKeyNNFIYXGTTCJJKS-UHFFFAOYSA-N
XLogP6.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 56.12
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
hexyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 161128894
2,4,4-trimethylpentyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
CID 18515291
dodecyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 161031269
(2R)-3-butoxy-3-oxo-2-phenylpropanoic acid
CID 129385176
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
dihexyl 2-phenylpropanedioate
CID 19931020
ethyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 159475443
3-methylbutyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
CID 18513773
butyl (2R)-3,3-dimethyl-2-phenylbutanoate
CID 66805431

Frequently Asked Questions

What is the IUPAC name of butyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium?
The IUPAC name of butyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium (CID 160851565) is butyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium.
What is the SMILES notation for butyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium?
The canonical SMILES for butyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium is CCCCOC(=O)C(C(=O)c1c(C)cc(C(C)(C)C)cc1C)c1ccccc1.O=[PH2+].
What is the InChIKey of butyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium?
The InChIKey is NNFIYXGTTCJJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O3.H2OP/c1-7-8-14-28-24(27)22(19-12-10-9-11-13-19)23(26)21-17(2)15-20(16-18(21)3)25(4,5)6;1-2/h9-13,15-16,22H,7-8,14H2,1-6H3;2H2/q;+1.
What are the key properties of butyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium?
butyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium has a molecular weight of 429.52 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium is sourced from PubChem (CID 160851565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).