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

C21H32O3 — CID 174386726

IUPAC[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] heptanoate
SMILESCCCCCCC(=O)OC(C(=O)c1c(C)cc(C)cc1C)C(C)C
InChIInChI=1S/C21H32O3/c1-7-8-9-10-11-18(22)24-21(14(2)3)20(23)19-16(5)12-15(4)13-17(19)6/h12-14,21H,7-11H2,1-6H3
InChIKeySHJFCLJAOSVYCZ-UHFFFAOYSA-N
MW332.48 g/mol
LogP5.33
Rot. Bonds9

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

[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] heptanoate (PubChem CID 174386726) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] heptanoate.

Molecular Properties

Compound Name[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] heptanoate
PubChem CID174386726
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] heptanoate
SMILESCCCCCCC(=O)OC(C(=O)c1c(C)cc(C)cc1C)C(C)C
InChIInChI=1S/C21H32O3/c1-7-8-9-10-11-18(22)24-21(14(2)3)20(23)19-16(5)12-15(4)13-17(19)6/h12-14,21H,7-11H2,1-6H3
InChIKeySHJFCLJAOSVYCZ-UHFFFAOYSA-N
XLogP5.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[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-methyldecanoate;oxophosphane
CID 174399952
[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyldodecanoate;oxophosphane
CID 174399642
(1-ethoxy-3-methyl-1-oxobutan-2-yl) dodecanoate
CID 58052162
(1-ethoxy-3-methyl-1-oxobutan-2-yl) octanoate
CID 58096719
(2,3,5-trimethylphenyl) octanoate
CID 177246695
diethyl 2,3-di(octadecanoyloxy)butanedioate
CID 134237476
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (E)-hexadec-9-enoate
CID 130432169
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-docos-13-enoate
CID 88565316
2,4-dimethylpentan-3-yl decanoate
CID 58052157
(2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid
CID 88514645
3-methylbutan-2-yl icosanoate
CID 58052123

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] heptanoate?
The IUPAC name of [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] heptanoate (CID 174386726) is [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] heptanoate.
What is the SMILES notation for [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] heptanoate?
The canonical SMILES for [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] heptanoate is CCCCCCC(=O)OC(C(=O)c1c(C)cc(C)cc1C)C(C)C.
What is the InChIKey of [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] heptanoate?
The InChIKey is SHJFCLJAOSVYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-7-8-9-10-11-18(22)24-21(14(2)3)20(23)19-16(5)12-15(4)13-17(19)6/h12-14,21H,7-11H2,1-6H3.
What are the key properties of [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] heptanoate?
[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] heptanoate has a molecular weight of 332.48 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] heptanoate is sourced from PubChem (CID 174386726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).