ethyl (Z)-4-iodo-5-methyl-5-(2-phenylethoxy)hex-3-enoate

C17H23IO3 — CID 52937298

IUPACethyl (Z)-4-iodo-5-methyl-5-(2-phenylethoxy)hex-3-enoate
SMILESCCOC(=O)C/C=C(\I)C(C)(C)OCCc1ccccc1
InChIInChI=1S/C17H23IO3/c1-4-20-16(19)11-10-15(18)17(2,3)21-13-12-14-8-6-5-7-9-14/h5-10H,4,11-13H2,1-3H3/b15-10-
InChIKeyQPEFXBXIEWPCDB-GDNBJRDFSA-N
MW402.27 g/mol
LogP4.30
Rot. Bonds8

About ethyl (Z)-4-iodo-5-methyl-5-(2-phenylethoxy)hex-3-enoate

ethyl (Z)-4-iodo-5-methyl-5-(2-phenylethoxy)hex-3-enoate (PubChem CID 52937298) has the molecular formula C17H23IO3 and a molecular weight of 402.27 g/mol. Its IUPAC name is ethyl (Z)-4-iodo-5-methyl-5-(2-phenylethoxy)hex-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-iodo-5-methyl-5-(2-phenylethoxy)hex-3-enoate
PubChem CID52937298
Molecular FormulaC17H23IO3
Molecular Weight402.27 g/mol
Exact Mass402.07
IUPAC Nameethyl (Z)-4-iodo-5-methyl-5-(2-phenylethoxy)hex-3-enoate
SMILESCCOC(=O)C/C=C(\I)C(C)(C)OCCc1ccccc1
InChIInChI=1S/C17H23IO3/c1-4-20-16(19)11-10-15(18)17(2,3)21-13-12-14-8-6-5-7-9-14/h5-10H,4,11-13H2,1-3H3/b15-10-
InChIKeyQPEFXBXIEWPCDB-GDNBJRDFSA-N
XLogP4.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.27
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 175073664
ethyl (3R)-3-hydroxy-3-methyl-5-phenylpentanoate
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ethyl 3-phenylpropanoate;propanal
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1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
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ethyl 2-phenylacetate;hydrate
CID 141257001
diethyl (2E)-2-(3-phenylpropylidene)butanedioate
CID 11011721
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ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-iodo-5-methyl-5-(2-phenylethoxy)hex-3-enoate?
The IUPAC name of ethyl (Z)-4-iodo-5-methyl-5-(2-phenylethoxy)hex-3-enoate (CID 52937298) is ethyl (Z)-4-iodo-5-methyl-5-(2-phenylethoxy)hex-3-enoate.
What is the SMILES notation for ethyl (Z)-4-iodo-5-methyl-5-(2-phenylethoxy)hex-3-enoate?
The canonical SMILES for ethyl (Z)-4-iodo-5-methyl-5-(2-phenylethoxy)hex-3-enoate is CCOC(=O)C/C=C(\I)C(C)(C)OCCc1ccccc1.
What is the InChIKey of ethyl (Z)-4-iodo-5-methyl-5-(2-phenylethoxy)hex-3-enoate?
The InChIKey is QPEFXBXIEWPCDB-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H23IO3/c1-4-20-16(19)11-10-15(18)17(2,3)21-13-12-14-8-6-5-7-9-14/h5-10H,4,11-13H2,1-3H3/b15-10-.
What are the key properties of ethyl (Z)-4-iodo-5-methyl-5-(2-phenylethoxy)hex-3-enoate?
ethyl (Z)-4-iodo-5-methyl-5-(2-phenylethoxy)hex-3-enoate has a molecular weight of 402.27 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-iodo-5-methyl-5-(2-phenylethoxy)hex-3-enoate is sourced from PubChem (CID 52937298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).