butyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate;oxophosphanium

C24H40O4P+ — CID 162162036

IUPACbutyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate;oxophosphanium
SMILESCCCCOC(=O)C(CC(C)CC(C)(C)C)C(=O)c1c(C)cc(C)cc1C.O=[PH2+]
InChIInChI=1S/C24H38O3.H2OP/c1-9-10-11-27-23(26)20(14-17(3)15-24(6,7)8)22(25)21-18(4)12-16(2)13-19(21)5;1-2/h12-13,17,20H,9-11,14-15H2,1-8H3;2H2/q;+1
InChIKeyIRDGJBPIGWIMLJ-UHFFFAOYSA-N
MW423.55 g/mol
LogP6.42
Rot. Bonds9

About butyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate;oxophosphanium

butyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate;oxophosphanium (PubChem CID 162162036) has the molecular formula C24H40O4P+ and a molecular weight of 423.55 g/mol. Its IUPAC name is butyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate;oxophosphanium.

Molecular Properties

Compound Namebutyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate;oxophosphanium
PubChem CID162162036
Molecular FormulaC24H40O4P+
Molecular Weight423.55 g/mol
Exact Mass423.27
IUPAC Namebutyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate;oxophosphanium
SMILESCCCCOC(=O)C(CC(C)CC(C)(C)C)C(=O)c1c(C)cc(C)cc1C.O=[PH2+]
InChIInChI=1S/C24H38O3.H2OP/c1-9-10-11-27-23(26)20(14-17(3)15-24(6,7)8)22(25)21-18(4)12-16(2)13-19(21)5;1-2/h12-13,17,20H,9-11,14-15H2,1-8H3;2H2/q;+1
InChIKeyIRDGJBPIGWIMLJ-UHFFFAOYSA-N
XLogP6.42
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 56.42
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 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate;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

ethyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate
CID 22183690
oxophosphanium;propyl 4-methyl-2-(2,4,6-trimethylbenzoyl)pentanoate
CID 160672424
3-methylbutyl 2-(2,4,6-trimethylbenzoyl)hexanoate;oxophosphanium
CID 158899311
octyl 2-(2,4,6-trimethylbenzoyl)hexanoate
CID 87923398
propyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate
CID 22183569
butyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 162038245
oxophosphanium;2,4,4-trimethylpentyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate
CID 161323163
oxo-(2,4,6-trimethylbenzoyl)-(2,2,4-trimethylundecan-6-yl)phosphanium
CID 173194779
2-methylpropyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate;oxophosphanium
CID 160617997
butyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 160851565
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

Frequently Asked Questions

What is the IUPAC name of butyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate;oxophosphanium?
The IUPAC name of butyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate;oxophosphanium (CID 162162036) is butyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate;oxophosphanium.
What is the SMILES notation for butyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate;oxophosphanium?
The canonical SMILES for butyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate;oxophosphanium is CCCCOC(=O)C(CC(C)CC(C)(C)C)C(=O)c1c(C)cc(C)cc1C.O=[PH2+].
What is the InChIKey of butyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate;oxophosphanium?
The InChIKey is IRDGJBPIGWIMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O3.H2OP/c1-9-10-11-27-23(26)20(14-17(3)15-24(6,7)8)22(25)21-18(4)12-16(2)13-19(21)5;1-2/h12-13,17,20H,9-11,14-15H2,1-8H3;2H2/q;+1.
What are the key properties of butyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate;oxophosphanium?
butyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate;oxophosphanium has a molecular weight of 423.55 g/mol, XLogP of 6.42, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate;oxophosphanium is sourced from PubChem (CID 162162036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).