[3-[2-(2-methyloxetan-2-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate

C20H30O4 — CID 68634782

IUPAC[3-[2-(2-methyloxetan-2-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(CC(OCCC4(C)CCO4)(C3)C1)C2
InChIInChI=1S/C20H30O4/c1-14(2)17(21)24-20-11-15-8-16(12-20)10-19(9-15,13-20)23-7-5-18(3)4-6-22-18/h15-16H,1,4-13H2,2-3H3
InChIKeyPTIGTZNJZZJSPR-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.78
Rot. Bonds6

About [3-[2-(2-methyloxetan-2-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate

[3-[2-(2-methyloxetan-2-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate (PubChem CID 68634782) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is [3-[2-(2-methyloxetan-2-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[2-(2-methyloxetan-2-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate
PubChem CID68634782
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name[3-[2-(2-methyloxetan-2-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(CC(OCCC4(C)CCO4)(C3)C1)C2
InChIInChI=1S/C20H30O4/c1-14(2)17(21)24-20-11-15-8-16(12-20)10-19(9-15,13-20)23-7-5-18(3)4-6-22-18/h15-16H,1,4-13H2,2-3H3
InChIKeyPTIGTZNJZZJSPR-UHFFFAOYSA-N
XLogP3.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-[2-(3-methyloxetan-3-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 25116032
[3-[7-(2-ethyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68634689
[3,5-bis[4-(2-butyloxetan-2-yl)butoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68635845
[3,5-bis[7-(2-butyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68636162
[3,5-bis[5-(2-ethyloxetan-2-yl)pentoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68634826
(3-bromo-1-adamantyl) 2-methylprop-2-enoate
CID 70404847
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089
[3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate
CID 59119894
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 88930406
3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid
CID 58493891
[3-(4-aminobutan-2-yloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 126502506
3-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxy]butylazanium
CID 140768698

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-methyloxetan-2-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[2-(2-methyloxetan-2-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate (CID 68634782) is [3-[2-(2-methyloxetan-2-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[2-(2-methyloxetan-2-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[2-(2-methyloxetan-2-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3CC(CC(OCCC4(C)CCO4)(C3)C1)C2.
What is the InChIKey of [3-[2-(2-methyloxetan-2-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate?
The InChIKey is PTIGTZNJZZJSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-14(2)17(21)24-20-11-15-8-16(12-20)10-19(9-15,13-20)23-7-5-18(3)4-6-22-18/h15-16H,1,4-13H2,2-3H3.
What are the key properties of [3-[2-(2-methyloxetan-2-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate?
[3-[2-(2-methyloxetan-2-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate has a molecular weight of 334.46 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-methyloxetan-2-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate is sourced from PubChem (CID 68634782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).