[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-adamantyl] 2-methylprop-2-enoate

C20H30O4 — CID 11631373

IUPAC[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC(=O)OC(C)(C)C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H30O4/c1-12(2)18(22)24-20(11-17(21)23-19(3,4)5)15-7-13-6-14(9-15)10-16(20)8-13/h13-16H,1,6-11H2,2-5H3
InChIKeyGUXNGGAOENCVFX-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.03
Rot. Bonds4

About [2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-adamantyl] 2-methylprop-2-enoate

[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-adamantyl] 2-methylprop-2-enoate (PubChem CID 11631373) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is [2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-adamantyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-adamantyl] 2-methylprop-2-enoate
PubChem CID11631373
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC(=O)OC(C)(C)C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H30O4/c1-12(2)18(22)24-20(11-17(21)23-19(3,4)5)15-7-13-6-14(9-15)10-16(20)8-13/h13-16H,1,6-11H2,2-5H3
InChIKeyGUXNGGAOENCVFX-UHFFFAOYSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.03
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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Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-adamantyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-adamantyl] 2-methylprop-2-enoate (CID 11631373) is [2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-adamantyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-adamantyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-adamantyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(CC(=O)OC(C)(C)C)C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-adamantyl] 2-methylprop-2-enoate?
The InChIKey is GUXNGGAOENCVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-12(2)18(22)24-20(11-17(21)23-19(3,4)5)15-7-13-6-14(9-15)10-16(20)8-13/h13-16H,1,6-11H2,2-5H3.
What are the key properties of [2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-adamantyl] 2-methylprop-2-enoate?
[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-adamantyl] 2-methylprop-2-enoate has a molecular weight of 334.46 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-adamantyl] 2-methylprop-2-enoate is sourced from PubChem (CID 11631373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).