(2-methyl-2-adamantyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate

C23H29IO4 — CID 169322082

IUPAC(2-methyl-2-adamantyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate
SMILESC=Cc1cc(I)c(OCC(=O)OC2(C)C3CC4CC(C3)CC2C4)c(OCC)c1
InChIInChI=1S/C23H29IO4/c1-4-14-11-19(24)22(20(12-14)26-5-2)27-13-21(25)28-23(3)17-7-15-6-16(9-17)10-18(23)8-15/h4,11-12,15-18H,1,5-10,13H2,2-3H3
InChIKeyHATHVEMFJYYDSI-UHFFFAOYSA-N
MW496.39 g/mol
LogP5.47
Rot. Bonds7

About (2-methyl-2-adamantyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate

(2-methyl-2-adamantyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate (PubChem CID 169322082) has the molecular formula C23H29IO4 and a molecular weight of 496.39 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate
PubChem CID169322082
Molecular FormulaC23H29IO4
Molecular Weight496.39 g/mol
Exact Mass496.11
IUPAC Name(2-methyl-2-adamantyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate
SMILESC=Cc1cc(I)c(OCC(=O)OC2(C)C3CC4CC(C3)CC2C4)c(OCC)c1
InChIInChI=1S/C23H29IO4/c1-4-14-11-19(24)22(20(12-14)26-5-2)27-13-21(25)28-23(3)17-7-15-6-16(9-17)10-18(23)8-15/h4,11-12,15-18H,1,5-10,13H2,2-3H3
InChIKeyHATHVEMFJYYDSI-UHFFFAOYSA-N
XLogP5.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.39
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-tert-butylcyclohexyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate
CID 174348689
(4-ethenyl-2-ethoxy-6-iodophenyl) acetate
CID 164549667
methyl 2-(4-ethenyl-2-iodo-6-methoxyphenoxy)acetate
CID 167145356
tert-butyl 4-(4-ethenyl-2-ethoxy-6-iodophenoxy)butanoate
CID 174348494
tris[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]sulfanium
CID 169076981
tert-butyl 5-(4-ethenyl-2-ethoxy-6-iodophenoxy)pentanoate
CID 174348498
(3,5-diethyl-3-bicyclo[4.1.0]heptanyl) 2-(4-ethenyl-2,6-diiodophenoxy)acetate
CID 174348112
(2-methyl-2-adamantyl) 2-[2,6-dimethyl-4-[methyl(diphenyl)-λ4-sulfanyl]phenoxy]acetate
CID 147651636
[4-[[3-iodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium
CID 166021497
2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 1292033
ethyl 2-[4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 126078482
ethyl 4-[3-ethoxy-5-iodo-4-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2982075

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate?
The IUPAC name of (2-methyl-2-adamantyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate (CID 169322082) is (2-methyl-2-adamantyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate?
The canonical SMILES for (2-methyl-2-adamantyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate is C=Cc1cc(I)c(OCC(=O)OC2(C)C3CC4CC(C3)CC2C4)c(OCC)c1.
What is the InChIKey of (2-methyl-2-adamantyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate?
The InChIKey is HATHVEMFJYYDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29IO4/c1-4-14-11-19(24)22(20(12-14)26-5-2)27-13-21(25)28-23(3)17-7-15-6-16(9-17)10-18(23)8-15/h4,11-12,15-18H,1,5-10,13H2,2-3H3.
What are the key properties of (2-methyl-2-adamantyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate?
(2-methyl-2-adamantyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate has a molecular weight of 496.39 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate is sourced from PubChem (CID 169322082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).