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

C19H31O2P — CID 22183541

IUPAC[butyl(pentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
SMILESCCCCCP(=O)(CCCC)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C19H31O2P/c1-6-8-10-12-22(21,11-9-7-2)19(20)18-16(4)13-15(3)14-17(18)5/h13-14H,6-12H2,1-5H3
InChIKeyMBXHTANZXOOOAE-UHFFFAOYSA-N
MW322.43 g/mol
LogP6.11
Rot. Bonds9

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

[butyl(pentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone (PubChem CID 22183541) has the molecular formula C19H31O2P and a molecular weight of 322.43 g/mol. Its IUPAC name is [butyl(pentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

Compound Name[butyl(pentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
PubChem CID22183541
Molecular FormulaC19H31O2P
Molecular Weight322.43 g/mol
Exact Mass322.21
IUPAC Name[butyl(pentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
SMILESCCCCCP(=O)(CCCC)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C19H31O2P/c1-6-8-10-12-22(21,11-9-7-2)19(20)18-16(4)13-15(3)14-17(18)5/h13-14H,6-12H2,1-5H3
InChIKeyMBXHTANZXOOOAE-UHFFFAOYSA-N
XLogP6.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.43
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [butyl(pentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone?
The IUPAC name of [butyl(pentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone (CID 22183541) is [butyl(pentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone.
What is the SMILES notation for [butyl(pentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone?
The canonical SMILES for [butyl(pentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone is CCCCCP(=O)(CCCC)C(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of [butyl(pentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone?
The InChIKey is MBXHTANZXOOOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31O2P/c1-6-8-10-12-22(21,11-9-7-2)19(20)18-16(4)13-15(3)14-17(18)5/h13-14H,6-12H2,1-5H3.
What are the key properties of [butyl(pentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone?
[butyl(pentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone has a molecular weight of 322.43 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [butyl(pentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 22183541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).