[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyldodecanoate;oxophosphane

C27H45O4P — CID 174399642

IUPAC[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyldodecanoate;oxophosphane
SMILESCCCCCCCCCCC(C)C(=O)OC(C(=O)c1c(C)cc(C)cc1C)C(C)C.O=P
InChIInChI=1S/C27H44O3.HOP/c1-8-9-10-11-12-13-14-15-16-21(5)27(29)30-26(19(2)3)25(28)24-22(6)17-20(4)18-23(24)7;1-2/h17-19,21,26H,8-16H2,1-7H3;2H
InChIKeyNTJPIZDTSSIFTR-UHFFFAOYSA-N
MW464.63 g/mol
LogP8.00
Rot. Bonds14

About [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyldodecanoate;oxophosphane

[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyldodecanoate;oxophosphane (PubChem CID 174399642) has the molecular formula C27H45O4P and a molecular weight of 464.63 g/mol. Its IUPAC name is [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyldodecanoate;oxophosphane.

Molecular Properties

Compound Name[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyldodecanoate;oxophosphane
PubChem CID174399642
Molecular FormulaC27H45O4P
Molecular Weight464.63 g/mol
Exact Mass464.31
IUPAC Name[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyldodecanoate;oxophosphane
SMILESCCCCCCCCCCC(C)C(=O)OC(C(=O)c1c(C)cc(C)cc1C)C(C)C.O=P
InChIInChI=1S/C27H44O3.HOP/c1-8-9-10-11-12-13-14-15-16-21(5)27(29)30-26(19(2)3)25(28)24-22(6)17-20(4)18-23(24)7;1-2/h17-19,21,26H,8-16H2,1-7H3;2H
InChIKeyNTJPIZDTSSIFTR-UHFFFAOYSA-N
XLogP8.00
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyldecanoate;oxophosphane
CID 174399952
[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] heptanoate
CID 174386726
[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] pentanoate;oxophosphane
CID 174435600
[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyl-3-phenylpropanoate
CID 174387260
octan-2-yl 2,4,6-trimethylbenzenecarboperoxoate
CID 173267626
ethane;[3-methyl-5-(2-methylnonanoyloxy)phenyl] 2-methylnonanoate;[3-methyl-5-(2-methyloctanoyloxy)phenyl] 2-methyloctanoate
CID 177246649
octyl 2-(2,4,6-trimethylbenzoyl)hexanoate
CID 87923398
1-(2,4,6-trimethylbenzoyl)peroxydecyl 2,4,6-trimethylbenzenecarboperoxoate
CID 173266980
octadecan-2-yl 2-methylnonadecanoate
CID 58960721
2-methyl-1-(2,4,6-trimethylphenyl)butan-1-one
CID 43159904
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
[3-methyl-5-(2-methylhexanoyloxy)phenyl] 2-methylhexanoate
CID 177246707

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyldodecanoate;oxophosphane?
The IUPAC name of [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyldodecanoate;oxophosphane (CID 174399642) is [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyldodecanoate;oxophosphane.
What is the SMILES notation for [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyldodecanoate;oxophosphane?
The canonical SMILES for [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyldodecanoate;oxophosphane is CCCCCCCCCCC(C)C(=O)OC(C(=O)c1c(C)cc(C)cc1C)C(C)C.O=P.
What is the InChIKey of [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyldodecanoate;oxophosphane?
The InChIKey is NTJPIZDTSSIFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O3.HOP/c1-8-9-10-11-12-13-14-15-16-21(5)27(29)30-26(19(2)3)25(28)24-22(6)17-20(4)18-23(24)7;1-2/h17-19,21,26H,8-16H2,1-7H3;2H.
What are the key properties of [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyldodecanoate;oxophosphane?
[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyldodecanoate;oxophosphane has a molecular weight of 464.63 g/mol, XLogP of 8.00, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyldodecanoate;oxophosphane is sourced from PubChem (CID 174399642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).