[3-[7-(2-ethyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate

C26H42O4 — CID 68634689

IUPAC[3-[7-(2-ethyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(CC(OCCCCCCCC4(CC)CCO4)(C3)C1)C2
InChIInChI=1S/C26H42O4/c1-4-24(11-13-29-24)10-8-6-5-7-9-12-28-25-15-21-14-22(16-25)18-26(17-21,19-25)30-23(27)20(2)3/h21-22H,2,4-19H2,1,3H3
InChIKeySKJHZPZDYGHEFK-UHFFFAOYSA-N
MW418.62 g/mol
LogP6.12
Rot. Bonds12

About [3-[7-(2-ethyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate

[3-[7-(2-ethyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate (PubChem CID 68634689) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is [3-[7-(2-ethyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[7-(2-ethyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate
PubChem CID68634689
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name[3-[7-(2-ethyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(CC(OCCCCCCCC4(CC)CCO4)(C3)C1)C2
InChIInChI=1S/C26H42O4/c1-4-24(11-13-29-24)10-8-6-5-7-9-12-28-25-15-21-14-22(16-25)18-26(17-21,19-25)30-23(27)20(2)3/h21-22H,2,4-19H2,1,3H3
InChIKeySKJHZPZDYGHEFK-UHFFFAOYSA-N
XLogP6.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3,5-bis[5-(2-ethyloxetan-2-yl)pentoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68634826
[3,5-bis[7-(2-butyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68636162
[3,5-bis[4-(2-butyloxetan-2-yl)butoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68635845
[3-[2-(2-methyloxetan-2-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68634782
[3-[2-(3-methyloxetan-3-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 25116032
3-[3,5-bis[6-(2-ethyloxetan-2-yl)hexoxy]-1-adamantyl]-3-[6-(2-ethyloxetan-2-yl)hexoxy]-2-methylprop-2-enoic acid
CID 68634462
[3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate
CID 59119894
(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-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 88930406
bis[(2-ethyloxetan-2-yl)methyl] adamantane-1,3-dicarboxylate
CID 139405841
3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid
CID 58493891

Frequently Asked Questions

What is the IUPAC name of [3-[7-(2-ethyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[7-(2-ethyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate (CID 68634689) is [3-[7-(2-ethyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[7-(2-ethyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[7-(2-ethyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3CC(CC(OCCCCCCCC4(CC)CCO4)(C3)C1)C2.
What is the InChIKey of [3-[7-(2-ethyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate?
The InChIKey is SKJHZPZDYGHEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-4-24(11-13-29-24)10-8-6-5-7-9-12-28-25-15-21-14-22(16-25)18-26(17-21,19-25)30-23(27)20(2)3/h21-22H,2,4-19H2,1,3H3.
What are the key properties of [3-[7-(2-ethyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate?
[3-[7-(2-ethyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate has a molecular weight of 418.62 g/mol, XLogP of 6.12, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-(2-ethyloxetan-2-yl)heptoxy]-1-adamantyl] 2-methylprop-2-enoate is sourced from PubChem (CID 68634689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).