[3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] (2S)-2-ethylhexanoate

C26H30O3 — CID 7311060

IUPAC[3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] (2S)-2-ethylhexanoate
SMILESCCCC[C@H](CC)C(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)c2ccccc21
InChIInChI=1S/C26H30O3/c1-6-8-11-19(7-2)26(28)29-25-21-13-10-9-12-20(21)24(27)23(25)22-17(4)14-16(3)15-18(22)5/h9-10,12-15,19H,6-8,11H2,1-5H3/t19-/m0/s1
InChIKeyVPZWBKSYSNFFTK-IBGZPJMESA-N
MW390.52 g/mol
LogP6.44
Rot. Bonds7

About [3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] (2S)-2-ethylhexanoate

[3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] (2S)-2-ethylhexanoate (PubChem CID 7311060) has the molecular formula C26H30O3 and a molecular weight of 390.52 g/mol. Its IUPAC name is [3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] (2S)-2-ethylhexanoate.

Molecular Properties

Compound Name[3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] (2S)-2-ethylhexanoate
PubChem CID7311060
Molecular FormulaC26H30O3
Molecular Weight390.52 g/mol
Exact Mass390.22
IUPAC Name[3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] (2S)-2-ethylhexanoate
SMILESCCCC[C@H](CC)C(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)c2ccccc21
InChIInChI=1S/C26H30O3/c1-6-8-11-19(7-2)26(28)29-25-21-13-10-9-12-20(21)24(27)23(25)22-17(4)14-16(3)15-18(22)5/h9-10,12-15,19H,6-8,11H2,1-5H3/t19-/m0/s1
InChIKeyVPZWBKSYSNFFTK-IBGZPJMESA-N
XLogP6.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] (2S)-2-ethylhexanoate?
The IUPAC name of [3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] (2S)-2-ethylhexanoate (CID 7311060) is [3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] (2S)-2-ethylhexanoate.
What is the SMILES notation for [3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] (2S)-2-ethylhexanoate?
The canonical SMILES for [3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] (2S)-2-ethylhexanoate is CCCC[C@H](CC)C(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)c2ccccc21.
What is the InChIKey of [3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] (2S)-2-ethylhexanoate?
The InChIKey is VPZWBKSYSNFFTK-IBGZPJMESA-N. The full InChI is InChI=1S/C26H30O3/c1-6-8-11-19(7-2)26(28)29-25-21-13-10-9-12-20(21)24(27)23(25)22-17(4)14-16(3)15-18(22)5/h9-10,12-15,19H,6-8,11H2,1-5H3/t19-/m0/s1.
What are the key properties of [3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] (2S)-2-ethylhexanoate?
[3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] (2S)-2-ethylhexanoate has a molecular weight of 390.52 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] (2S)-2-ethylhexanoate is sourced from PubChem (CID 7311060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).