1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)hexadecan-1-one

C38H51O3P — CID 163214038

IUPAC1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)c1c(C)cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C38H51O3P/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-28-35(39)36-30(2)29-31(3)37(32(36)4)38(40)42(41,33-24-19-17-20-25-33)34-26-21-18-22-27-34/h17-22,24-27,29H,5-16,23,28H2,1-4H3
InChIKeySDWVYKQPRDTLLC-UHFFFAOYSA-N
MW586.80 g/mol
LogP10.43
Rot. Bonds19

About 1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)hexadecan-1-one

1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)hexadecan-1-one (PubChem CID 163214038) has the molecular formula C38H51O3P and a molecular weight of 586.80 g/mol. Its IUPAC name is 1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)hexadecan-1-one.

Molecular Properties

Compound Name1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)hexadecan-1-one
PubChem CID163214038
Molecular FormulaC38H51O3P
Molecular Weight586.80 g/mol
Exact Mass586.36
IUPAC Name1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)c1c(C)cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C38H51O3P/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-28-35(39)36-30(2)29-31(3)37(32(36)4)38(40)42(41,33-24-19-17-20-25-33)34-26-21-18-22-27-34/h17-22,24-27,29H,5-16,23,28H2,1-4H3
InChIKeySDWVYKQPRDTLLC-UHFFFAOYSA-N
XLogP10.43
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.80
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

tris[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-2-oxoethyl] benzene-1,3,5-tricarboxylate
CID 140903590
1-(2,6-dimethylphenyl)nonan-1-one
CID 114026790
(3,5-diethyl-2,4,6-trimethylphenyl)-diphenylphosphorylmethanone
CID 142409152
[2,6-dimethyl-4-(sulfanylmethyl)phenyl]-diphenylphosphorylmethanone
CID 88978120
(2,6-dimethylphenyl)-[dodecyl(phenyl)phosphoryl]methanone
CID 18514413
(4-tert-butyl-2,6-dimethylphenyl)-[heptyl(phenyl)phosphoryl]methanone
CID 18514166
2-chloro-1-[2,4,6-trimethyl-3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]ethanone
CID 140903554
CID 157152357
CID 157152357
1-phenylheptadecan-1-one
CID 577626
2,2-bis[[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxymethyl]butyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate
CID 138551163
(3-ethyl-2,4,6-trimethylbenzoyl)-phenylphosphinic acid
CID 175778832
1-(2-methylphenyl)undecan-1-one
CID 63409592

Frequently Asked Questions

What is the IUPAC name of 1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)hexadecan-1-one?
The IUPAC name of 1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)hexadecan-1-one (CID 163214038) is 1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)hexadecan-1-one.
What is the SMILES notation for 1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)hexadecan-1-one?
The canonical SMILES for 1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)hexadecan-1-one is CCCCCCCCCCCCCCCC(=O)c1c(C)cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c1C.
What is the InChIKey of 1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)hexadecan-1-one?
The InChIKey is SDWVYKQPRDTLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51O3P/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-28-35(39)36-30(2)29-31(3)37(32(36)4)38(40)42(41,33-24-19-17-20-25-33)34-26-21-18-22-27-34/h17-22,24-27,29H,5-16,23,28H2,1-4H3.
What are the key properties of 1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)hexadecan-1-one?
1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)hexadecan-1-one has a molecular weight of 586.80 g/mol, XLogP of 10.43, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)hexadecan-1-one is sourced from PubChem (CID 163214038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).