(4-tert-butyl-2,6-dimethylphenyl)-[heptyl(phenyl)phosphoryl]methanone

C26H37O2P — CID 18514166

IUPAC(4-tert-butyl-2,6-dimethylphenyl)-[heptyl(phenyl)phosphoryl]methanone
SMILESCCCCCCCP(=O)(C(=O)c1c(C)cc(C(C)(C)C)cc1C)c1ccccc1
InChIInChI=1S/C26H37O2P/c1-7-8-9-10-14-17-29(28,23-15-12-11-13-16-23)25(27)24-20(2)18-22(19-21(24)3)26(4,5)6/h11-13,15-16,18-19H,7-10,14,17H2,1-6H3
InChIKeyKMJSAWYPRUHQAR-UHFFFAOYSA-N
MW412.55 g/mol
LogP7.40
Rot. Bonds9

About (4-tert-butyl-2,6-dimethylphenyl)-[heptyl(phenyl)phosphoryl]methanone

(4-tert-butyl-2,6-dimethylphenyl)-[heptyl(phenyl)phosphoryl]methanone (PubChem CID 18514166) has the molecular formula C26H37O2P and a molecular weight of 412.55 g/mol. Its IUPAC name is (4-tert-butyl-2,6-dimethylphenyl)-[heptyl(phenyl)phosphoryl]methanone.

Molecular Properties

Compound Name(4-tert-butyl-2,6-dimethylphenyl)-[heptyl(phenyl)phosphoryl]methanone
PubChem CID18514166
Molecular FormulaC26H37O2P
Molecular Weight412.55 g/mol
Exact Mass412.25
IUPAC Name(4-tert-butyl-2,6-dimethylphenyl)-[heptyl(phenyl)phosphoryl]methanone
SMILESCCCCCCCP(=O)(C(=O)c1c(C)cc(C(C)(C)C)cc1C)c1ccccc1
InChIInChI=1S/C26H37O2P/c1-7-8-9-10-14-17-29(28,23-15-12-11-13-16-23)25(27)24-20(2)18-22(19-21(24)3)26(4,5)6/h11-13,15-16,18-19H,7-10,14,17H2,1-6H3
InChIKeyKMJSAWYPRUHQAR-UHFFFAOYSA-N
XLogP7.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 57.40
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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Related Compounds

(2,6-dimethylphenyl)-[dodecyl(phenyl)phosphoryl]methanone
CID 18514413
(4-tert-butyl-2,6-dimethylphenyl)-[ethyl(phenyl)phosphoryl]methanone
CID 18513883
[2,6-bis(trifluoromethyl)phenyl]-[hexyl(phenyl)phosphoryl]methanone
CID 18514315
[butyl(phenyl)phosphoryl]-[2-[butyl(phenyl)phosphoryl]carbonylphenyl]methanone
CID 58825409
[pentyl(phenyl)phosphoryl]-(2,4,6-trimethoxyphenyl)methanone
CID 18514103
[butyl-(2,6-diethylbenzoyl)phosphoryl]-(4-tert-butyl-2,6-dimethylphenyl)methanone
CID 22183425
3-methylbutyl 3-[(4-tert-butyl-2,6-dimethylbenzoyl)-phenylphosphoryl]propanoate
CID 151452968
[butyl(pentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 22183541
1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)hexadecan-1-one
CID 163214038
dodecyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
CID 18513978
[2-ethenoxyethyl(phenyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 58752978
[amino(phenyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 68512342

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)-[heptyl(phenyl)phosphoryl]methanone?
The IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)-[heptyl(phenyl)phosphoryl]methanone (CID 18514166) is (4-tert-butyl-2,6-dimethylphenyl)-[heptyl(phenyl)phosphoryl]methanone.
What is the SMILES notation for (4-tert-butyl-2,6-dimethylphenyl)-[heptyl(phenyl)phosphoryl]methanone?
The canonical SMILES for (4-tert-butyl-2,6-dimethylphenyl)-[heptyl(phenyl)phosphoryl]methanone is CCCCCCCP(=O)(C(=O)c1c(C)cc(C(C)(C)C)cc1C)c1ccccc1.
What is the InChIKey of (4-tert-butyl-2,6-dimethylphenyl)-[heptyl(phenyl)phosphoryl]methanone?
The InChIKey is KMJSAWYPRUHQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37O2P/c1-7-8-9-10-14-17-29(28,23-15-12-11-13-16-23)25(27)24-20(2)18-22(19-21(24)3)26(4,5)6/h11-13,15-16,18-19H,7-10,14,17H2,1-6H3.
What are the key properties of (4-tert-butyl-2,6-dimethylphenyl)-[heptyl(phenyl)phosphoryl]methanone?
(4-tert-butyl-2,6-dimethylphenyl)-[heptyl(phenyl)phosphoryl]methanone has a molecular weight of 412.55 g/mol, XLogP of 7.40, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2,6-dimethylphenyl)-[heptyl(phenyl)phosphoryl]methanone is sourced from PubChem (CID 18514166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).