2,5-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]hexanoic acid;oxophosphanium

C24H38O4P+ — CID 159044686

IUPAC2,5-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]hexanoic acid;oxophosphanium
SMILESCc1cc(C)c(C(=O)C2(C(C)(CCC(C)C)C(=O)O)CCCCC2)c(C)c1.O=[PH2+]
InChIInChI=1S/C24H36O3.H2OP/c1-16(2)10-13-23(6,22(26)27)24(11-8-7-9-12-24)21(25)20-18(4)14-17(3)15-19(20)5;1-2/h14-16H,7-13H2,1-6H3,(H,26,27);2H2/q;+1
InChIKeyWFYZKZFHWPCRHA-UHFFFAOYSA-N
MW421.54 g/mol
LogP6.48
Rot. Bonds7

About 2,5-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]hexanoic acid;oxophosphanium

2,5-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]hexanoic acid;oxophosphanium (PubChem CID 159044686) has the molecular formula C24H38O4P+ and a molecular weight of 421.54 g/mol. Its IUPAC name is 2,5-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]hexanoic acid;oxophosphanium.

Molecular Properties

Compound Name2,5-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]hexanoic acid;oxophosphanium
PubChem CID159044686
Molecular FormulaC24H38O4P+
Molecular Weight421.54 g/mol
Exact Mass421.25
IUPAC Name2,5-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]hexanoic acid;oxophosphanium
SMILESCc1cc(C)c(C(=O)C2(C(C)(CCC(C)C)C(=O)O)CCCCC2)c(C)c1.O=[PH2+]
InChIInChI=1S/C24H36O3.H2OP/c1-16(2)10-13-23(6,22(26)27)24(11-8-7-9-12-24)21(25)20-18(4)14-17(3)15-19(20)5;1-2/h14-16H,7-13H2,1-6H3,(H,26,27);2H2/q;+1
InChIKeyWFYZKZFHWPCRHA-UHFFFAOYSA-N
XLogP6.48
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]pentanoic acid;oxophosphanium
CID 158341965
2-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]octanoic acid
CID 159234446
3,3-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]butanoic acid;oxophosphane
CID 174400566
2-methylpropyl-oxo-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]phosphanium
CID 173194882
3-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]butanoic acid
CID 158555018
butan-2-yl-oxo-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]phosphanium
CID 173194990
butan-2-yl-oxo-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]phosphanium
CID 173194836
2-methoxyethyl 2-phosphoroso-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]propaneperoxoate
CID 87923325
oxophosphane;2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]heptanoic acid
CID 174387002
(4-fluoro-2,6-dimethylphenyl)-[1-(2-methylpropyl)cyclopentyl]methanone
CID 106877039
4-ethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]octanoic acid;oxophosphane
CID 174386724
(1-aminocyclohexyl)-(2-fluoro-4,6-dimethylphenyl)methanone
CID 106882968

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]hexanoic acid;oxophosphanium?
The IUPAC name of 2,5-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]hexanoic acid;oxophosphanium (CID 159044686) is 2,5-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]hexanoic acid;oxophosphanium.
What is the SMILES notation for 2,5-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]hexanoic acid;oxophosphanium?
The canonical SMILES for 2,5-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]hexanoic acid;oxophosphanium is Cc1cc(C)c(C(=O)C2(C(C)(CCC(C)C)C(=O)O)CCCCC2)c(C)c1.O=[PH2+].
What is the InChIKey of 2,5-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]hexanoic acid;oxophosphanium?
The InChIKey is WFYZKZFHWPCRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O3.H2OP/c1-16(2)10-13-23(6,22(26)27)24(11-8-7-9-12-24)21(25)20-18(4)14-17(3)15-19(20)5;1-2/h14-16H,7-13H2,1-6H3,(H,26,27);2H2/q;+1.
What are the key properties of 2,5-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]hexanoic acid;oxophosphanium?
2,5-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]hexanoic acid;oxophosphanium has a molecular weight of 421.54 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]hexanoic acid;oxophosphanium is sourced from PubChem (CID 159044686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).