ethyl 6-iodo-2-methyl-2-phenylhexanoate

C15H21IO2 — CID 142212090

IUPACethyl 6-iodo-2-methyl-2-phenylhexanoate
SMILESCCOC(=O)C(C)(CCCCI)c1ccccc1
InChIInChI=1S/C15H21IO2/c1-3-18-14(17)15(2,11-7-8-12-16)13-9-5-4-6-10-13/h4-6,9-10H,3,7-8,11-12H2,1-2H3
InChIKeyYRFOMBJCPJQJCA-UHFFFAOYSA-N
MW360.24 g/mol
LogP4.11
Rot. Bonds7

About ethyl 6-iodo-2-methyl-2-phenylhexanoate

ethyl 6-iodo-2-methyl-2-phenylhexanoate (PubChem CID 142212090) has the molecular formula C15H21IO2 and a molecular weight of 360.24 g/mol. Its IUPAC name is ethyl 6-iodo-2-methyl-2-phenylhexanoate.

Molecular Properties

Compound Nameethyl 6-iodo-2-methyl-2-phenylhexanoate
PubChem CID142212090
Molecular FormulaC15H21IO2
Molecular Weight360.24 g/mol
Exact Mass360.06
IUPAC Nameethyl 6-iodo-2-methyl-2-phenylhexanoate
SMILESCCOC(=O)C(C)(CCCCI)c1ccccc1
InChIInChI=1S/C15H21IO2/c1-3-18-14(17)15(2,11-7-8-12-16)13-9-5-4-6-10-13/h4-6,9-10H,3,7-8,11-12H2,1-2H3
InChIKeyYRFOMBJCPJQJCA-UHFFFAOYSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-2-phenylhexanoyl) 2-methyl-2-phenylhexaneperoxoate
CID 141354518
2-methyl-2-phenylicosaneperoxoic acid
CID 88610014
ethyl 5-amino-2-methyl-2-(3-methylphenyl)pentanoate
CID 117049798
ethyl 2-methyl-5-phenyl-2-pyridin-3-ylpentanoate
CID 175234972
dibenzyl 2-(10-iododecyl)-2-methylpropanedioate
CID 10962778
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817
[1,11-diethoxy-2,10-dimethyl-6-(4-methylphenyl)sulfonyl-1,11-dioxo-2,10-diphenylundecan-6-yl]-methylidyneazanium
CID 142212066
ethyl 5-amino-2-methyl-2-naphthalen-2-ylpentanoate
CID 117049792
ethyl 5-amino-2-(3-chlorophenyl)-2-methylpentanoate
CID 117049814
dimethyl 2,14-dimethyl-8-oxo-2,14-diphenylpentadecanedioate
CID 20631202
ethyl (2S)-7-(18F)fluoro-2-hydroxy-2-phenylheptanoate
CID 10563763

Frequently Asked Questions

What is the IUPAC name of ethyl 6-iodo-2-methyl-2-phenylhexanoate?
The IUPAC name of ethyl 6-iodo-2-methyl-2-phenylhexanoate (CID 142212090) is ethyl 6-iodo-2-methyl-2-phenylhexanoate.
What is the SMILES notation for ethyl 6-iodo-2-methyl-2-phenylhexanoate?
The canonical SMILES for ethyl 6-iodo-2-methyl-2-phenylhexanoate is CCOC(=O)C(C)(CCCCI)c1ccccc1.
What is the InChIKey of ethyl 6-iodo-2-methyl-2-phenylhexanoate?
The InChIKey is YRFOMBJCPJQJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21IO2/c1-3-18-14(17)15(2,11-7-8-12-16)13-9-5-4-6-10-13/h4-6,9-10H,3,7-8,11-12H2,1-2H3.
What are the key properties of ethyl 6-iodo-2-methyl-2-phenylhexanoate?
ethyl 6-iodo-2-methyl-2-phenylhexanoate has a molecular weight of 360.24 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-iodo-2-methyl-2-phenylhexanoate is sourced from PubChem (CID 142212090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).