2-ethyl-2-hydroperoxy-4-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]pentane-1,3-dione

C23H36O4 — CID 101184353

IUPAC2-ethyl-2-hydroperoxy-4-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]pentane-1,3-dione
SMILESCCC(OO)(C(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)C(=O)C(C)C
InChIInChI=1S/C23H36O4/c1-10-23(27-26,21(24)16(8)9)22(25)20-18(14(4)5)11-17(13(2)3)12-19(20)15(6)7/h11-16,26H,10H2,1-9H3
InChIKeyIVGQCPJVIGNIBM-UHFFFAOYSA-N
MW376.54 g/mol
LogP6.10
Rot. Bonds9

About 2-ethyl-2-hydroperoxy-4-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]pentane-1,3-dione

2-ethyl-2-hydroperoxy-4-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]pentane-1,3-dione (PubChem CID 101184353) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 2-ethyl-2-hydroperoxy-4-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]pentane-1,3-dione.

Molecular Properties

Compound Name2-ethyl-2-hydroperoxy-4-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]pentane-1,3-dione
PubChem CID101184353
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name2-ethyl-2-hydroperoxy-4-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]pentane-1,3-dione
SMILESCCC(OO)(C(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)C(=O)C(C)C
InChIInChI=1S/C23H36O4/c1-10-23(27-26,21(24)16(8)9)22(25)20-18(14(4)5)11-17(13(2)3)12-19(20)15(6)7/h11-16,26H,10H2,1-9H3
InChIKeyIVGQCPJVIGNIBM-UHFFFAOYSA-N
XLogP6.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-ethyl-2-hydroperoxy-4-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]pentane-1,3-dione with MolForge

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Related Compounds

2-hydroxy-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]butane-1,3-dione
CID 10687054
[5-oxo-5-[2,4,6-tri(propan-2-yl)phenyl]pentyl]phosphanide
CID 141022839
3-hydroxypropyl 2,4,6-tri(propan-2-yl)benzoate
CID 165416683
4-[2-ethyl-4,6-di(propan-2-yl)benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate
CID 140660554
lithium;2-methanidylpropane;phosphanyl-[2,4,6-tri(propan-2-yl)phenyl]methanone
CID 174463953
azane;2,4,6-tri(propan-2-yl)phenol
CID 174814858
[hexyl-[2,4,6-tri(propan-2-yl)benzoyl]phosphoryl]-[2,4,6-tri(propan-2-yl)phenyl]methanone
CID 19438147
4-[2,4,6-tri(propan-2-yl)benzoyl]benzoyl chloride
CID 15835314
ethyl-bis[2,4,6-tri(propan-2-yl)phenyl]silanylium
CID 102529639
(2-hydroxy-2-phenylethyl) 2,4,6-tri(propan-2-yl)benzoate
CID 25271023
bis[2,4,6-tri(propan-2-yl)phenyl]borinic acid
CID 139174643
2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc
CID 70405598

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-hydroperoxy-4-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]pentane-1,3-dione?
The IUPAC name of 2-ethyl-2-hydroperoxy-4-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]pentane-1,3-dione (CID 101184353) is 2-ethyl-2-hydroperoxy-4-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]pentane-1,3-dione.
What is the SMILES notation for 2-ethyl-2-hydroperoxy-4-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]pentane-1,3-dione?
The canonical SMILES for 2-ethyl-2-hydroperoxy-4-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]pentane-1,3-dione is CCC(OO)(C(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)C(=O)C(C)C.
What is the InChIKey of 2-ethyl-2-hydroperoxy-4-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]pentane-1,3-dione?
The InChIKey is IVGQCPJVIGNIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-10-23(27-26,21(24)16(8)9)22(25)20-18(14(4)5)11-17(13(2)3)12-19(20)15(6)7/h11-16,26H,10H2,1-9H3.
What are the key properties of 2-ethyl-2-hydroperoxy-4-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]pentane-1,3-dione?
2-ethyl-2-hydroperoxy-4-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]pentane-1,3-dione has a molecular weight of 376.54 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-hydroperoxy-4-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]pentane-1,3-dione is sourced from PubChem (CID 101184353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).