ethyl 4-(4-iodophenyl)-2-methylpentanoate

C14H19IO2 — CID 59863319

IUPACethyl 4-(4-iodophenyl)-2-methylpentanoate
SMILESCCOC(=O)C(C)CC(C)c1ccc(I)cc1
InChIInChI=1S/C14H19IO2/c1-4-17-14(16)11(3)9-10(2)12-5-7-13(15)8-6-12/h5-8,10-11H,4,9H2,1-3H3
InChIKeyFLPMRCMXDFGZRU-UHFFFAOYSA-N
MW346.21 g/mol
LogP3.98
Rot. Bonds5

About ethyl 4-(4-iodophenyl)-2-methylpentanoate

ethyl 4-(4-iodophenyl)-2-methylpentanoate (PubChem CID 59863319) has the molecular formula C14H19IO2 and a molecular weight of 346.21 g/mol. Its IUPAC name is ethyl 4-(4-iodophenyl)-2-methylpentanoate.

Molecular Properties

Compound Nameethyl 4-(4-iodophenyl)-2-methylpentanoate
PubChem CID59863319
Molecular FormulaC14H19IO2
Molecular Weight346.21 g/mol
Exact Mass346.04
IUPAC Nameethyl 4-(4-iodophenyl)-2-methylpentanoate
SMILESCCOC(=O)C(C)CC(C)c1ccc(I)cc1
InChIInChI=1S/C14H19IO2/c1-4-17-14(16)11(3)9-10(2)12-5-7-13(15)8-6-12/h5-8,10-11H,4,9H2,1-3H3
InChIKeyFLPMRCMXDFGZRU-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-(4-iodophenyl)propanoate
CID 129387500
ethyl 10-(4-iodophenyl)undecanoate
CID 7458
bromo-[2-ethoxy-1-(4-iodophenyl)-2-oxoethyl]mercury
CID 71355763
ethyl 2-(4-iodophenoxy)propanoate
CID 17024636
ethyl 2-(4-butan-2-ylphenyl)butanoate
CID 10490801
ethyl 3-hydroxy-5-phenyl-2-propan-2-ylhexanoate
CID 62399205
(2S)-2-(4-bromophenyl)-5-ethoxy-4-methyl-5-oxopentanoic acid
CID 90185729
ethyl (2R,4S)-4-hydroxy-2-methylpentanoate
CID 163005989
2-(4-iodophenyl)propan-1-ol
CID 118041609
ethyl 3-(4-hydroxy-3,5-diiodophenyl)-2-methylpropanoate
CID 15128209
ethyl (2R,4R)-2,4-dimethylhexanoate
CID 143853541
ethyl 4-(4-ethenylphenyl)-2-(fluoromethyl)pentanoate
CID 141004474

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-iodophenyl)-2-methylpentanoate?
The IUPAC name of ethyl 4-(4-iodophenyl)-2-methylpentanoate (CID 59863319) is ethyl 4-(4-iodophenyl)-2-methylpentanoate.
What is the SMILES notation for ethyl 4-(4-iodophenyl)-2-methylpentanoate?
The canonical SMILES for ethyl 4-(4-iodophenyl)-2-methylpentanoate is CCOC(=O)C(C)CC(C)c1ccc(I)cc1.
What is the InChIKey of ethyl 4-(4-iodophenyl)-2-methylpentanoate?
The InChIKey is FLPMRCMXDFGZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IO2/c1-4-17-14(16)11(3)9-10(2)12-5-7-13(15)8-6-12/h5-8,10-11H,4,9H2,1-3H3.
What are the key properties of ethyl 4-(4-iodophenyl)-2-methylpentanoate?
ethyl 4-(4-iodophenyl)-2-methylpentanoate has a molecular weight of 346.21 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-iodophenyl)-2-methylpentanoate is sourced from PubChem (CID 59863319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).