2-[(2-butyl-2-adamantyl)oxy]-3-prop-1-en-2-yloxirane

C19H30O2 — CID 161448824

IUPAC2-[(2-butyl-2-adamantyl)oxy]-3-prop-1-en-2-yloxirane
SMILESC=C(C)C1OC1OC1(CCCC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H30O2/c1-4-5-6-19(21-18-17(20-18)12(2)3)15-8-13-7-14(10-15)11-16(19)9-13/h13-18H,2,4-11H2,1,3H3
InChIKeyWAGFCZDUJDPKOT-UHFFFAOYSA-N
MW290.45 g/mol
LogP4.69
Rot. Bonds6

About 2-[(2-butyl-2-adamantyl)oxy]-3-prop-1-en-2-yloxirane

2-[(2-butyl-2-adamantyl)oxy]-3-prop-1-en-2-yloxirane (PubChem CID 161448824) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 2-[(2-butyl-2-adamantyl)oxy]-3-prop-1-en-2-yloxirane.

Molecular Properties

Compound Name2-[(2-butyl-2-adamantyl)oxy]-3-prop-1-en-2-yloxirane
PubChem CID161448824
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name2-[(2-butyl-2-adamantyl)oxy]-3-prop-1-en-2-yloxirane
SMILESC=C(C)C1OC1OC1(CCCC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H30O2/c1-4-5-6-19(21-18-17(20-18)12(2)3)15-8-13-7-14(10-15)11-16(19)9-13/h13-18H,2,4-11H2,1,3H3
InChIKeyWAGFCZDUJDPKOT-UHFFFAOYSA-N
XLogP4.69
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

bis(2-pentyl-2-adamantyl) adamantane-1,3-dicarboxylate
CID 69156202
5-methyl-6-prop-1-en-2-ylspiro[1,2,4-trioxane-3,2'-adamantane]
CID 75009615
bis(2-octyl-2-adamantyl) adamantane-1,3-dicarboxylate
CID 69157016
bis(2-hexyl-2-adamantyl) adamantane-1,3-dicarboxylate
CID 69157393
2-octyladamantan-2-ol
CID 22603447
[2-[3-(diethylamino)propyl]-2-adamantyl] acetate
CID 10709892
adamantane;hexane
CID 157109132
3-(2-acetyloxy-2-adamantyl)propyl-trimethylazanium iodide
CID 10835948
(2-butyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylbutanoate;(2-propyl-2-adamantyl) 2-methylbutanoate
CID 157391393
[4-[(2-ethyl-2-adamantyl)oxy]phenyl] 2-methylprop-2-enoate
CID 58527968
[2-(3-piperidin-1-ylpropyl)-2-adamantyl] acetate
CID 10734406
cesium 2-[[2-(2-methylprop-2-enyl)-2-adamantyl]oxy]-2-oxoacetate
CID 166436919

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butyl-2-adamantyl)oxy]-3-prop-1-en-2-yloxirane?
The IUPAC name of 2-[(2-butyl-2-adamantyl)oxy]-3-prop-1-en-2-yloxirane (CID 161448824) is 2-[(2-butyl-2-adamantyl)oxy]-3-prop-1-en-2-yloxirane.
What is the SMILES notation for 2-[(2-butyl-2-adamantyl)oxy]-3-prop-1-en-2-yloxirane?
The canonical SMILES for 2-[(2-butyl-2-adamantyl)oxy]-3-prop-1-en-2-yloxirane is C=C(C)C1OC1OC1(CCCC)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[(2-butyl-2-adamantyl)oxy]-3-prop-1-en-2-yloxirane?
The InChIKey is WAGFCZDUJDPKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-4-5-6-19(21-18-17(20-18)12(2)3)15-8-13-7-14(10-15)11-16(19)9-13/h13-18H,2,4-11H2,1,3H3.
What are the key properties of 2-[(2-butyl-2-adamantyl)oxy]-3-prop-1-en-2-yloxirane?
2-[(2-butyl-2-adamantyl)oxy]-3-prop-1-en-2-yloxirane has a molecular weight of 290.45 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butyl-2-adamantyl)oxy]-3-prop-1-en-2-yloxirane is sourced from PubChem (CID 161448824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).