[2,4,6-tri(propan-2-yl)phenyl]methyl 2-methyl-3-oxopentanoate

C22H34O3 — CID 11198798

IUPAC[2,4,6-tri(propan-2-yl)phenyl]methyl 2-methyl-3-oxopentanoate
SMILESCCC(=O)C(C)C(=O)OCc1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C22H34O3/c1-9-21(23)16(8)22(24)25-12-20-18(14(4)5)10-17(13(2)3)11-19(20)15(6)7/h10-11,13-16H,9,12H2,1-8H3
InChIKeySJGBAKRGNQHUQH-UHFFFAOYSA-N
MW346.51 g/mol
LogP5.72
Rot. Bonds8

About [2,4,6-tri(propan-2-yl)phenyl]methyl 2-methyl-3-oxopentanoate

[2,4,6-tri(propan-2-yl)phenyl]methyl 2-methyl-3-oxopentanoate (PubChem CID 11198798) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [2,4,6-tri(propan-2-yl)phenyl]methyl 2-methyl-3-oxopentanoate.

Molecular Properties

Compound Name[2,4,6-tri(propan-2-yl)phenyl]methyl 2-methyl-3-oxopentanoate
PubChem CID11198798
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name[2,4,6-tri(propan-2-yl)phenyl]methyl 2-methyl-3-oxopentanoate
SMILESCCC(=O)C(C)C(=O)OCc1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C22H34O3/c1-9-21(23)16(8)22(24)25-12-20-18(14(4)5)10-17(13(2)3)11-19(20)15(6)7/h10-11,13-16H,9,12H2,1-8H3
InChIKeySJGBAKRGNQHUQH-UHFFFAOYSA-N
XLogP5.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,4,6-tri(propan-2-yl)phenyl]methyl 2-methyl-3-oxopentanoate?
The IUPAC name of [2,4,6-tri(propan-2-yl)phenyl]methyl 2-methyl-3-oxopentanoate (CID 11198798) is [2,4,6-tri(propan-2-yl)phenyl]methyl 2-methyl-3-oxopentanoate.
What is the SMILES notation for [2,4,6-tri(propan-2-yl)phenyl]methyl 2-methyl-3-oxopentanoate?
The canonical SMILES for [2,4,6-tri(propan-2-yl)phenyl]methyl 2-methyl-3-oxopentanoate is CCC(=O)C(C)C(=O)OCc1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of [2,4,6-tri(propan-2-yl)phenyl]methyl 2-methyl-3-oxopentanoate?
The InChIKey is SJGBAKRGNQHUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-9-21(23)16(8)22(24)25-12-20-18(14(4)5)10-17(13(2)3)11-19(20)15(6)7/h10-11,13-16H,9,12H2,1-8H3.
What are the key properties of [2,4,6-tri(propan-2-yl)phenyl]methyl 2-methyl-3-oxopentanoate?
[2,4,6-tri(propan-2-yl)phenyl]methyl 2-methyl-3-oxopentanoate has a molecular weight of 346.51 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4,6-tri(propan-2-yl)phenyl]methyl 2-methyl-3-oxopentanoate is sourced from PubChem (CID 11198798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).