methyl 11-(4-iodophenoxy)undecanoate

C18H27IO3 — CID 58773804

IUPACmethyl 11-(4-iodophenoxy)undecanoate
SMILESCOC(=O)CCCCCCCCCCOc1ccc(I)cc1
InChIInChI=1S/C18H27IO3/c1-21-18(20)10-8-6-4-2-3-5-7-9-15-22-17-13-11-16(19)12-14-17/h11-14H,2-10,15H2,1H3
InChIKeyLANDTEFPLCDRTJ-UHFFFAOYSA-N
MW418.32 g/mol
LogP5.35
Rot. Bonds12

About methyl 11-(4-iodophenoxy)undecanoate

methyl 11-(4-iodophenoxy)undecanoate (PubChem CID 58773804) has the molecular formula C18H27IO3 and a molecular weight of 418.32 g/mol. Its IUPAC name is methyl 11-(4-iodophenoxy)undecanoate.

Molecular Properties

Compound Namemethyl 11-(4-iodophenoxy)undecanoate
PubChem CID58773804
Molecular FormulaC18H27IO3
Molecular Weight418.32 g/mol
Exact Mass418.10
IUPAC Namemethyl 11-(4-iodophenoxy)undecanoate
SMILESCOC(=O)CCCCCCCCCCOc1ccc(I)cc1
InChIInChI=1S/C18H27IO3/c1-21-18(20)10-8-6-4-2-3-5-7-9-15-22-17-13-11-16(19)12-14-17/h11-14H,2-10,15H2,1H3
InChIKeyLANDTEFPLCDRTJ-UHFFFAOYSA-N
XLogP5.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.32
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

methyl 4-[4-(4-iodophenyl)phenoxy]butanoate
CID 43378252
methyl 10-[4-(4-hydroxyphenyl)phenoxy]decanoate
CID 139088543
5-(4-iodophenoxy)pentanoic acid
CID 22915460
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
methyl 11-(4-phenyldiazenylphenoxy)undecanoate
CID 151541407
methyl 4-[[2-(4-iodophenoxy)acetyl]-methylamino]butanoate
CID 134033355
methyl 6-[2,5-diiodo-4-(6-methoxy-6-oxohexoxy)phenoxy]hexanoate
CID 102442509
methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253
6-(4-iodophenoxy)hexan-1-ol
CID 58609394
(4-aminophenyl) 6-(4-aminophenoxy)hexanoate
CID 86294322
bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
CID 58027900
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030

Frequently Asked Questions

What is the IUPAC name of methyl 11-(4-iodophenoxy)undecanoate?
The IUPAC name of methyl 11-(4-iodophenoxy)undecanoate (CID 58773804) is methyl 11-(4-iodophenoxy)undecanoate.
What is the SMILES notation for methyl 11-(4-iodophenoxy)undecanoate?
The canonical SMILES for methyl 11-(4-iodophenoxy)undecanoate is COC(=O)CCCCCCCCCCOc1ccc(I)cc1.
What is the InChIKey of methyl 11-(4-iodophenoxy)undecanoate?
The InChIKey is LANDTEFPLCDRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27IO3/c1-21-18(20)10-8-6-4-2-3-5-7-9-15-22-17-13-11-16(19)12-14-17/h11-14H,2-10,15H2,1H3.
What are the key properties of methyl 11-(4-iodophenoxy)undecanoate?
methyl 11-(4-iodophenoxy)undecanoate has a molecular weight of 418.32 g/mol, XLogP of 5.35, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-(4-iodophenoxy)undecanoate is sourced from PubChem (CID 58773804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).