(2-methyl-2-adamantyl) 2-(4-ethenylphenoxy)acetate

C21H26O3 — CID 59227049

IUPAC(2-methyl-2-adamantyl) 2-(4-ethenylphenoxy)acetate
SMILESC=Cc1ccc(OCC(=O)OC2(C)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C21H26O3/c1-3-14-4-6-19(7-5-14)23-13-20(22)24-21(2)17-9-15-8-16(11-17)12-18(21)10-15/h3-7,15-18H,1,8-13H2,2H3
InChIKeyLFGPTUGSNWXKTO-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.47
Rot. Bonds5

About (2-methyl-2-adamantyl) 2-(4-ethenylphenoxy)acetate

(2-methyl-2-adamantyl) 2-(4-ethenylphenoxy)acetate (PubChem CID 59227049) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-(4-ethenylphenoxy)acetate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2-(4-ethenylphenoxy)acetate
PubChem CID59227049
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(2-methyl-2-adamantyl) 2-(4-ethenylphenoxy)acetate
SMILESC=Cc1ccc(OCC(=O)OC2(C)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C21H26O3/c1-3-14-4-6-19(7-5-14)23-13-20(22)24-21(2)17-9-15-8-16(11-17)12-18(21)10-15/h3-7,15-18H,1,8-13H2,2H3
InChIKeyLFGPTUGSNWXKTO-UHFFFAOYSA-N
XLogP4.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-methyl-2-adamantyl) 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 153282769
bis[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]sulfanylphenyl]iodanium
CID 162490159
(2-methyl-2-adamantyl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate
CID 153282788
(2-methyl-2-adamantyl) 2-(4-ethenyl-2-ethoxy-6-iodophenoxy)acetate
CID 169322082
bis[4-[(4-hydroxyphenyl)methoxy]phenyl]iodanium;bis[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium;(2-methyl-2-adamantyl) 2-chloroacetate;dichloride
CID 167688186
[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium
CID 160665868
(2-methyl-2-adamantyl) 2-[4-[4,6,10,12,16,18,22,24-octahydroxy-8-[4-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]phenyl]-14,20-bis[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]phenoxy]acetate
CID 88589477
[3-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl] propanoate
CID 67474163
[4-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylazanium
CID 163755609
tert-butyl 2-(4-ethenylphenoxy)acetate
CID 18762166
(2-methyl-2-adamantyl) 2-[4-[dichloro-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-3-phenylphenyl]-λ4-tellanyl]phenoxy]acetate
CID 154612816
[4-[(4-hydroxyphenyl)methoxy]phenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium;dichloride
CID 167625469

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2-(4-ethenylphenoxy)acetate?
The IUPAC name of (2-methyl-2-adamantyl) 2-(4-ethenylphenoxy)acetate (CID 59227049) is (2-methyl-2-adamantyl) 2-(4-ethenylphenoxy)acetate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2-(4-ethenylphenoxy)acetate?
The canonical SMILES for (2-methyl-2-adamantyl) 2-(4-ethenylphenoxy)acetate is C=Cc1ccc(OCC(=O)OC2(C)C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of (2-methyl-2-adamantyl) 2-(4-ethenylphenoxy)acetate?
The InChIKey is LFGPTUGSNWXKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-3-14-4-6-19(7-5-14)23-13-20(22)24-21(2)17-9-15-8-16(11-17)12-18(21)10-15/h3-7,15-18H,1,8-13H2,2H3.
What are the key properties of (2-methyl-2-adamantyl) 2-(4-ethenylphenoxy)acetate?
(2-methyl-2-adamantyl) 2-(4-ethenylphenoxy)acetate has a molecular weight of 326.44 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 2-(4-ethenylphenoxy)acetate is sourced from PubChem (CID 59227049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).