[benzyl(2,4,4-trimethylpentyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone

C25H35OP — CID 154395380

IUPAC[benzyl(2,4,4-trimethylpentyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)P(Cc2ccccc2)CC(C)CC(C)(C)C)c(C)c1
InChIInChI=1S/C25H35OP/c1-18-13-20(3)23(21(4)14-18)24(26)27(16-19(2)15-25(5,6)7)17-22-11-9-8-10-12-22/h8-14,19H,15-17H2,1-7H3
InChIKeyBUUXUVQRLWTXCX-UHFFFAOYSA-N
MW382.53 g/mol
LogP7.51
Rot. Bonds7

About [benzyl(2,4,4-trimethylpentyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone

[benzyl(2,4,4-trimethylpentyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone (PubChem CID 154395380) has the molecular formula C25H35OP and a molecular weight of 382.53 g/mol. Its IUPAC name is [benzyl(2,4,4-trimethylpentyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

Compound Name[benzyl(2,4,4-trimethylpentyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone
PubChem CID154395380
Molecular FormulaC25H35OP
Molecular Weight382.53 g/mol
Exact Mass382.24
IUPAC Name[benzyl(2,4,4-trimethylpentyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)P(Cc2ccccc2)CC(C)CC(C)(C)C)c(C)c1
InChIInChI=1S/C25H35OP/c1-18-13-20(3)23(21(4)14-18)24(26)27(16-19(2)15-25(5,6)7)17-22-11-9-8-10-12-22/h8-14,19H,15-17H2,1-7H3
InChIKeyBUUXUVQRLWTXCX-UHFFFAOYSA-N
XLogP7.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[phenyl(propan-2-yl)phosphanyl]-(2,4,6-trimethylphenyl)methanone
CID 154266689
[tert-butyl(2,4,4-trimethylpentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 22183774
oxophosphanium;2,4,4-trimethylpentyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate
CID 161323163
lithium (2,4,6-trimethylbenzoyl)-(2,4,4-trimethylpentyl)phosphanide
CID 58752987
[(2,6-dichlorobenzoyl)-(2,4,4-trimethylpentyl)phosphanyl]-(2,6-dichlorophenyl)methanone
CID 134205727
ethyl 4,6,6-trimethyl-2-(2,4,6-trimethylbenzoyl)heptanoate
CID 22183690
diphenylphosphanyl-(2,4,6-trimethylphenyl)methanone
CID 161445922
2-methyl-1-phenylpropan-2-ol;oxo-phenyl-(2,4,6-trimethylbenzoyl)phosphanium
CID 157077671
[phenyl-(2,4,6-trimethylbenzoyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone;hydrochloride
CID 175227644
[ethyl(phenyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone;oxophosphanium
CID 160631618
4,6,6-trimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one
CID 114966057
oxo-(4-phenylbutan-2-yl)-(2,4,6-trimethylbenzoyl)phosphanium
CID 174439247

Frequently Asked Questions

What is the IUPAC name of [benzyl(2,4,4-trimethylpentyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone?
The IUPAC name of [benzyl(2,4,4-trimethylpentyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone (CID 154395380) is [benzyl(2,4,4-trimethylpentyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone.
What is the SMILES notation for [benzyl(2,4,4-trimethylpentyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone?
The canonical SMILES for [benzyl(2,4,4-trimethylpentyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone is Cc1cc(C)c(C(=O)P(Cc2ccccc2)CC(C)CC(C)(C)C)c(C)c1.
What is the InChIKey of [benzyl(2,4,4-trimethylpentyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone?
The InChIKey is BUUXUVQRLWTXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35OP/c1-18-13-20(3)23(21(4)14-18)24(26)27(16-19(2)15-25(5,6)7)17-22-11-9-8-10-12-22/h8-14,19H,15-17H2,1-7H3.
What are the key properties of [benzyl(2,4,4-trimethylpentyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone?
[benzyl(2,4,4-trimethylpentyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone has a molecular weight of 382.53 g/mol, XLogP of 7.51, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [benzyl(2,4,4-trimethylpentyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 154395380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).