(2,6-dimethylphenyl)-[dodecyl(phenyl)phosphoryl]methanone

C27H39O2P — CID 18514413

IUPAC(2,6-dimethylphenyl)-[dodecyl(phenyl)phosphoryl]methanone
SMILESCCCCCCCCCCCCP(=O)(C(=O)c1c(C)cccc1C)c1ccccc1
InChIInChI=1S/C27H39O2P/c1-4-5-6-7-8-9-10-11-12-16-22-30(29,25-20-14-13-15-21-25)27(28)26-23(2)18-17-19-24(26)3/h13-15,17-21H,4-12,16,22H2,1-3H3
InChIKeyIQZAPKCCNFTITH-UHFFFAOYSA-N
MW426.58 g/mol
LogP8.05
Rot. Bonds14

About (2,6-dimethylphenyl)-[dodecyl(phenyl)phosphoryl]methanone

(2,6-dimethylphenyl)-[dodecyl(phenyl)phosphoryl]methanone (PubChem CID 18514413) has the molecular formula C27H39O2P and a molecular weight of 426.58 g/mol. Its IUPAC name is (2,6-dimethylphenyl)-[dodecyl(phenyl)phosphoryl]methanone.

Molecular Properties

Compound Name(2,6-dimethylphenyl)-[dodecyl(phenyl)phosphoryl]methanone
PubChem CID18514413
Molecular FormulaC27H39O2P
Molecular Weight426.58 g/mol
Exact Mass426.27
IUPAC Name(2,6-dimethylphenyl)-[dodecyl(phenyl)phosphoryl]methanone
SMILESCCCCCCCCCCCCP(=O)(C(=O)c1c(C)cccc1C)c1ccccc1
InChIInChI=1S/C27H39O2P/c1-4-5-6-7-8-9-10-11-12-16-22-30(29,25-20-14-13-15-21-25)27(28)26-23(2)18-17-19-24(26)3/h13-15,17-21H,4-12,16,22H2,1-3H3
InChIKeyIQZAPKCCNFTITH-UHFFFAOYSA-N
XLogP8.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 58.05
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

(4-tert-butyl-2,6-dimethylphenyl)-[heptyl(phenyl)phosphoryl]methanone
CID 18514166
[2,6-bis(trifluoromethyl)phenyl]-[hexyl(phenyl)phosphoryl]methanone
CID 18514315
[pentyl(phenyl)phosphoryl]-(2,4,6-trimethoxyphenyl)methanone
CID 18514103
[butyl(phenyl)phosphoryl]-[2-[butyl(phenyl)phosphoryl]carbonylphenyl]methanone
CID 58825409
[(2,6-dimethylbenzoyl)-phenylphosphoryl]-(2,6-dimethylphenyl)methanone
CID 18400333
(4-tert-butyl-2,6-dimethylphenyl)-[ethyl(phenyl)phosphoryl]methanone
CID 18513883
benzyl 2-[(2,6-dimethylbenzoyl)-phenylphosphoryl]acetate
CID 151111199
1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)hexadecan-1-one
CID 163214038
1-(2,6-dimethylphenyl)nonan-1-one
CID 114026790
[butyl(pentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 22183541
dipentylphosphorylbenzene;methane;1,3,5-trimethylbenzene
CID 174903379
(2-chloro-6-methoxyphenyl)-[phenyl(propyl)phosphoryl]methanone
CID 18514206

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl)-[dodecyl(phenyl)phosphoryl]methanone?
The IUPAC name of (2,6-dimethylphenyl)-[dodecyl(phenyl)phosphoryl]methanone (CID 18514413) is (2,6-dimethylphenyl)-[dodecyl(phenyl)phosphoryl]methanone.
What is the SMILES notation for (2,6-dimethylphenyl)-[dodecyl(phenyl)phosphoryl]methanone?
The canonical SMILES for (2,6-dimethylphenyl)-[dodecyl(phenyl)phosphoryl]methanone is CCCCCCCCCCCCP(=O)(C(=O)c1c(C)cccc1C)c1ccccc1.
What is the InChIKey of (2,6-dimethylphenyl)-[dodecyl(phenyl)phosphoryl]methanone?
The InChIKey is IQZAPKCCNFTITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39O2P/c1-4-5-6-7-8-9-10-11-12-16-22-30(29,25-20-14-13-15-21-25)27(28)26-23(2)18-17-19-24(26)3/h13-15,17-21H,4-12,16,22H2,1-3H3.
What are the key properties of (2,6-dimethylphenyl)-[dodecyl(phenyl)phosphoryl]methanone?
(2,6-dimethylphenyl)-[dodecyl(phenyl)phosphoryl]methanone has a molecular weight of 426.58 g/mol, XLogP of 8.05, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl)-[dodecyl(phenyl)phosphoryl]methanone is sourced from PubChem (CID 18514413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).