2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanoyl iodide

C17H21IO4 — CID 144941769

IUPAC2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanoyl iodide
SMILESCC(C)(CC(C)(C)C(=O)I)Oc1cccc(C(=O)C2CO2)c1
InChIInChI=1S/C17H21IO4/c1-16(2,15(18)20)10-17(3,4)22-12-7-5-6-11(8-12)14(19)13-9-21-13/h5-8,13H,9-10H2,1-4H3
InChIKeyAETJYBZVFUPVBP-UHFFFAOYSA-N
MW416.26 g/mol
LogP3.80
Rot. Bonds7

About 2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanoyl iodide

2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanoyl iodide (PubChem CID 144941769) has the molecular formula C17H21IO4 and a molecular weight of 416.26 g/mol. Its IUPAC name is 2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanoyl iodide.

Molecular Properties

Compound Name2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanoyl iodide
PubChem CID144941769
Molecular FormulaC17H21IO4
Molecular Weight416.26 g/mol
Exact Mass416.05
IUPAC Name2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanoyl iodide
SMILESCC(C)(CC(C)(C)C(=O)I)Oc1cccc(C(=O)C2CO2)c1
InChIInChI=1S/C17H21IO4/c1-16(2,15(18)20)10-17(3,4)22-12-7-5-6-11(8-12)14(19)13-9-21-13/h5-8,13H,9-10H2,1-4H3
InChIKeyAETJYBZVFUPVBP-UHFFFAOYSA-N
XLogP3.80
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanamide
CID 123626671
(3-bromophenyl)-(oxiran-2-yl)methanone
CID 116826508
oxiran-2-yl-(4-phenoxyphenyl)methanone
CID 116826428
(4-methylcyclohexyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 63409770
(3-methoxyphenyl)-(5-methyloxolan-3-yl)methanone
CID 114962440
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(trifluoromethoxy)phenyl]methanone
CID 171949229
5-(3-methoxybenzoyl)oxolan-2-one
CID 82127589
cyclopropyl-(3-methoxyphenyl)methanone
CID 12634433
2-amino-1-[3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
CID 83820236
(3-tert-butylphenyl)-(oxetan-3-yl)methanone
CID 154625956
2-amino-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 116560235
thiomorpholin-3-yl-[3-(trifluoromethoxy)phenyl]methanone
CID 116609647

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanoyl iodide?
The IUPAC name of 2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanoyl iodide (CID 144941769) is 2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanoyl iodide.
What is the SMILES notation for 2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanoyl iodide?
The canonical SMILES for 2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanoyl iodide is CC(C)(CC(C)(C)C(=O)I)Oc1cccc(C(=O)C2CO2)c1.
What is the InChIKey of 2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanoyl iodide?
The InChIKey is AETJYBZVFUPVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21IO4/c1-16(2,15(18)20)10-17(3,4)22-12-7-5-6-11(8-12)14(19)13-9-21-13/h5-8,13H,9-10H2,1-4H3.
What are the key properties of 2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanoyl iodide?
2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanoyl iodide has a molecular weight of 416.26 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-4-[3-(oxirane-2-carbonyl)phenoxy]pentanoyl iodide is sourced from PubChem (CID 144941769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).