[tert-butyl(2,4,4-trimethylpentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone

C22H37O2P — CID 22183774

IUPAC[tert-butyl(2,4,4-trimethylpentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)P(=O)(CC(C)CC(C)(C)C)C(C)(C)C)c(C)c1
InChIInChI=1S/C22H37O2P/c1-15-11-17(3)19(18(4)12-15)20(23)25(24,22(8,9)10)14-16(2)13-21(5,6)7/h11-12,16H,13-14H2,1-10H3
InChIKeyKYLKUXCKHIWPHM-UHFFFAOYSA-N
MW364.51 g/mol
LogP6.99
Rot. Bonds5

About [tert-butyl(2,4,4-trimethylpentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone

[tert-butyl(2,4,4-trimethylpentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone (PubChem CID 22183774) has the molecular formula C22H37O2P and a molecular weight of 364.51 g/mol. Its IUPAC name is [tert-butyl(2,4,4-trimethylpentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

Compound Name[tert-butyl(2,4,4-trimethylpentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
PubChem CID22183774
Molecular FormulaC22H37O2P
Molecular Weight364.51 g/mol
Exact Mass364.25
IUPAC Name[tert-butyl(2,4,4-trimethylpentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)P(=O)(CC(C)CC(C)(C)C)C(C)(C)C)c(C)c1
InChIInChI=1S/C22H37O2P/c1-15-11-17(3)19(18(4)12-15)20(23)25(24,22(8,9)10)14-16(2)13-21(5,6)7/h11-12,16H,13-14H2,1-10H3
InChIKeyKYLKUXCKHIWPHM-UHFFFAOYSA-N
XLogP6.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.51
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[tert-butyl(2-methylpropyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 22183894
[butan-2-yl(2,4,4-trimethylpentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 22183485
lithium (2,4,6-trimethylbenzoyl)-(2,4,4-trimethylpentyl)phosphanide
CID 58752987
4,6,6-trimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one
CID 114966057
1,3,5-trimethyl-2-[phenyl-[[phenyl-(2,4,6-trimethylphenyl)methyl]-(2,4,4-trimethylpentyl)phosphoryl]methyl]benzene
CID 152721389
[(2-methylpropan-2-yl)oxy-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 125497314
[chloro-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 90240714
[benzyl(2,4,4-trimethylpentyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone
CID 154395380
ethyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate
CID 22183690
lithium;hydride;(2,4,6-trimethylbenzoyl)phosphonic acid
CID 175208689
[benzoyl(ethyl)phosphoryl]-phenylmethanone;[(2,6-dimethoxybenzoyl)-ethylphosphoryl]-(2,6-dimethoxyphenyl)methanone;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone;1-[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]propan-1-one;[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 161355770
[3,4-bis(2,6-dimethoxybenzoyl)-5-[phenyl(2,4,4-trimethylpentyl)phosphoryl]-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone
CID 158246107

Frequently Asked Questions

What is the IUPAC name of [tert-butyl(2,4,4-trimethylpentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone?
The IUPAC name of [tert-butyl(2,4,4-trimethylpentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone (CID 22183774) is [tert-butyl(2,4,4-trimethylpentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone.
What is the SMILES notation for [tert-butyl(2,4,4-trimethylpentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone?
The canonical SMILES for [tert-butyl(2,4,4-trimethylpentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone is Cc1cc(C)c(C(=O)P(=O)(CC(C)CC(C)(C)C)C(C)(C)C)c(C)c1.
What is the InChIKey of [tert-butyl(2,4,4-trimethylpentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone?
The InChIKey is KYLKUXCKHIWPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37O2P/c1-15-11-17(3)19(18(4)12-15)20(23)25(24,22(8,9)10)14-16(2)13-21(5,6)7/h11-12,16H,13-14H2,1-10H3.
What are the key properties of [tert-butyl(2,4,4-trimethylpentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone?
[tert-butyl(2,4,4-trimethylpentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone has a molecular weight of 364.51 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(2,4,4-trimethylpentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 22183774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).