3-methylbutyl 2-(2,4,6-trimethylbenzoyl)hexanoate;oxophosphanium

C21H34O4P+ — CID 158899311

IUPAC3-methylbutyl 2-(2,4,6-trimethylbenzoyl)hexanoate;oxophosphanium
SMILESCCCCC(C(=O)OCCC(C)C)C(=O)c1c(C)cc(C)cc1C.O=[PH2+]
InChIInChI=1S/C21H32O3.H2OP/c1-7-8-9-18(21(23)24-11-10-14(2)3)20(22)19-16(5)12-15(4)13-17(19)6;1-2/h12-14,18H,7-11H2,1-6H3;2H2/q;+1
InChIKeyNFTPYHPUSFCKJF-UHFFFAOYSA-N
MW381.47 g/mol
LogP5.40
Rot. Bonds9

About 3-methylbutyl 2-(2,4,6-trimethylbenzoyl)hexanoate;oxophosphanium

3-methylbutyl 2-(2,4,6-trimethylbenzoyl)hexanoate;oxophosphanium (PubChem CID 158899311) has the molecular formula C21H34O4P+ and a molecular weight of 381.47 g/mol. Its IUPAC name is 3-methylbutyl 2-(2,4,6-trimethylbenzoyl)hexanoate;oxophosphanium.

Molecular Properties

Compound Name3-methylbutyl 2-(2,4,6-trimethylbenzoyl)hexanoate;oxophosphanium
PubChem CID158899311
Molecular FormulaC21H34O4P+
Molecular Weight381.47 g/mol
Exact Mass381.22
IUPAC Name3-methylbutyl 2-(2,4,6-trimethylbenzoyl)hexanoate;oxophosphanium
SMILESCCCCC(C(=O)OCCC(C)C)C(=O)c1c(C)cc(C)cc1C.O=[PH2+]
InChIInChI=1S/C21H32O3.H2OP/c1-7-8-9-18(21(23)24-11-10-14(2)3)20(22)19-16(5)12-15(4)13-17(19)6;1-2/h12-14,18H,7-11H2,1-6H3;2H2/q;+1
InChIKeyNFTPYHPUSFCKJF-UHFFFAOYSA-N
XLogP5.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.47
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octyl 2-(2,4,6-trimethylbenzoyl)hexanoate
CID 87923398
oxophosphanium;propyl 4-methyl-2-(2,4,6-trimethylbenzoyl)pentanoate
CID 160672424
butyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate;oxophosphanium
CID 162162036
butyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 162038245
hexyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 161128894
hexyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 161319035
ethyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate
CID 22183690
bis(7-methyloctyl) 2-undecylpropanedioate
CID 87652983
bis(2-methylpropyl) 2-butylpropanedioate
CID 141396067
[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyldecanoate;oxophosphane
CID 174399952
[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyldodecanoate;oxophosphane
CID 174399642
diethyl 2-[3-(3,5-dimethylphenoxy)propyl]propanedioate
CID 2843530

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-(2,4,6-trimethylbenzoyl)hexanoate;oxophosphanium?
The IUPAC name of 3-methylbutyl 2-(2,4,6-trimethylbenzoyl)hexanoate;oxophosphanium (CID 158899311) is 3-methylbutyl 2-(2,4,6-trimethylbenzoyl)hexanoate;oxophosphanium.
What is the SMILES notation for 3-methylbutyl 2-(2,4,6-trimethylbenzoyl)hexanoate;oxophosphanium?
The canonical SMILES for 3-methylbutyl 2-(2,4,6-trimethylbenzoyl)hexanoate;oxophosphanium is CCCCC(C(=O)OCCC(C)C)C(=O)c1c(C)cc(C)cc1C.O=[PH2+].
What is the InChIKey of 3-methylbutyl 2-(2,4,6-trimethylbenzoyl)hexanoate;oxophosphanium?
The InChIKey is NFTPYHPUSFCKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3.H2OP/c1-7-8-9-18(21(23)24-11-10-14(2)3)20(22)19-16(5)12-15(4)13-17(19)6;1-2/h12-14,18H,7-11H2,1-6H3;2H2/q;+1.
What are the key properties of 3-methylbutyl 2-(2,4,6-trimethylbenzoyl)hexanoate;oxophosphanium?
3-methylbutyl 2-(2,4,6-trimethylbenzoyl)hexanoate;oxophosphanium has a molecular weight of 381.47 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-(2,4,6-trimethylbenzoyl)hexanoate;oxophosphanium is sourced from PubChem (CID 158899311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).