tert-butyl 5-(4-ethenyl-2-ethoxy-6-iodophenoxy)pentanoate

C19H27IO4 — CID 174348498

IUPACtert-butyl 5-(4-ethenyl-2-ethoxy-6-iodophenoxy)pentanoate
SMILESC=Cc1cc(I)c(OCCCCC(=O)OC(C)(C)C)c(OCC)c1
InChIInChI=1S/C19H27IO4/c1-6-14-12-15(20)18(16(13-14)22-7-2)23-11-9-8-10-17(21)24-19(3,4)5/h6,12-13H,1,7-11H2,2-5H3
InChIKeyAEDOIMGUMVXAQC-UHFFFAOYSA-N
MW446.33 g/mol
LogP5.22
Rot. Bonds9

About tert-butyl 5-(4-ethenyl-2-ethoxy-6-iodophenoxy)pentanoate

tert-butyl 5-(4-ethenyl-2-ethoxy-6-iodophenoxy)pentanoate (PubChem CID 174348498) has the molecular formula C19H27IO4 and a molecular weight of 446.33 g/mol. Its IUPAC name is tert-butyl 5-(4-ethenyl-2-ethoxy-6-iodophenoxy)pentanoate.

Molecular Properties

Compound Nametert-butyl 5-(4-ethenyl-2-ethoxy-6-iodophenoxy)pentanoate
PubChem CID174348498
Molecular FormulaC19H27IO4
Molecular Weight446.33 g/mol
Exact Mass446.10
IUPAC Nametert-butyl 5-(4-ethenyl-2-ethoxy-6-iodophenoxy)pentanoate
SMILESC=Cc1cc(I)c(OCCCCC(=O)OC(C)(C)C)c(OCC)c1
InChIInChI=1S/C19H27IO4/c1-6-14-12-15(20)18(16(13-14)22-7-2)23-11-9-8-10-17(21)24-19(3,4)5/h6,12-13H,1,7-11H2,2-5H3
InChIKeyAEDOIMGUMVXAQC-UHFFFAOYSA-N
XLogP5.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-ethenyl-2-ethoxy-6-iodophenoxy)butanoate
CID 174348494
(4-ethenyl-2-ethoxy-6-iodophenyl) acetate
CID 164549667
(1-tert-butylcyclohexyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate
CID 174348689
4-butoxy-3-ethoxy-5-iodobenzaldehyde
CID 19617695
(2-methyl-2-adamantyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate
CID 169322082
methyl 2-(4-ethenyl-2-iodo-6-methoxyphenoxy)acetate
CID 167145356
N-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]hydroxylamine
CID 57360358
3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enoic acid
CID 876356
5-ethenyl-1,2,3-trihexoxybenzene
CID 132596911
2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 1292033
tert-butyl N-[2-(4-formyl-2-iodo-6-methoxyphenoxy)ethyl]carbamate
CID 126622091
[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,4,5-trioctadecoxybenzoate
CID 153328104

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-ethenyl-2-ethoxy-6-iodophenoxy)pentanoate?
The IUPAC name of tert-butyl 5-(4-ethenyl-2-ethoxy-6-iodophenoxy)pentanoate (CID 174348498) is tert-butyl 5-(4-ethenyl-2-ethoxy-6-iodophenoxy)pentanoate.
What is the SMILES notation for tert-butyl 5-(4-ethenyl-2-ethoxy-6-iodophenoxy)pentanoate?
The canonical SMILES for tert-butyl 5-(4-ethenyl-2-ethoxy-6-iodophenoxy)pentanoate is C=Cc1cc(I)c(OCCCCC(=O)OC(C)(C)C)c(OCC)c1.
What is the InChIKey of tert-butyl 5-(4-ethenyl-2-ethoxy-6-iodophenoxy)pentanoate?
The InChIKey is AEDOIMGUMVXAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27IO4/c1-6-14-12-15(20)18(16(13-14)22-7-2)23-11-9-8-10-17(21)24-19(3,4)5/h6,12-13H,1,7-11H2,2-5H3.
What are the key properties of tert-butyl 5-(4-ethenyl-2-ethoxy-6-iodophenoxy)pentanoate?
tert-butyl 5-(4-ethenyl-2-ethoxy-6-iodophenoxy)pentanoate has a molecular weight of 446.33 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-ethenyl-2-ethoxy-6-iodophenoxy)pentanoate is sourced from PubChem (CID 174348498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).