2-(4-acetyloxyphenyl)ethenyl 3-(2-ethyl-2-adamantyl)-2-methylprop-2-enoate

C26H32O4 — CID 91179211

IUPAC2-(4-acetyloxyphenyl)ethenyl 3-(2-ethyl-2-adamantyl)-2-methylprop-2-enoate
SMILESCCC1(C=C(C)C(=O)OC=Cc2ccc(OC(C)=O)cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C26H32O4/c1-4-26(22-12-20-11-21(14-22)15-23(26)13-20)16-17(2)25(28)29-10-9-19-5-7-24(8-6-19)30-18(3)27/h5-10,16,20-23H,4,11-15H2,1-3H3
InChIKeyGLMBLKOMLAVQHG-UHFFFAOYSA-N
MW408.54 g/mol
LogP5.92
Rot. Bonds6

About 2-(4-acetyloxyphenyl)ethenyl 3-(2-ethyl-2-adamantyl)-2-methylprop-2-enoate

2-(4-acetyloxyphenyl)ethenyl 3-(2-ethyl-2-adamantyl)-2-methylprop-2-enoate (PubChem CID 91179211) has the molecular formula C26H32O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is 2-(4-acetyloxyphenyl)ethenyl 3-(2-ethyl-2-adamantyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(4-acetyloxyphenyl)ethenyl 3-(2-ethyl-2-adamantyl)-2-methylprop-2-enoate
PubChem CID91179211
Molecular FormulaC26H32O4
Molecular Weight408.54 g/mol
Exact Mass408.23
IUPAC Name2-(4-acetyloxyphenyl)ethenyl 3-(2-ethyl-2-adamantyl)-2-methylprop-2-enoate
SMILESCCC1(C=C(C)C(=O)OC=Cc2ccc(OC(C)=O)cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C26H32O4/c1-4-26(22-12-20-11-21(14-22)15-23(26)13-20)16-17(2)25(28)29-10-9-19-5-7-24(8-6-19)30-18(3)27/h5-10,16,20-23H,4,11-15H2,1-3H3
InChIKeyGLMBLKOMLAVQHG-UHFFFAOYSA-N
XLogP5.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyloxyphenyl)ethenyl 3-(2-ethyl-2-adamantyl)-2-methylprop-2-enoate?
The IUPAC name of 2-(4-acetyloxyphenyl)ethenyl 3-(2-ethyl-2-adamantyl)-2-methylprop-2-enoate (CID 91179211) is 2-(4-acetyloxyphenyl)ethenyl 3-(2-ethyl-2-adamantyl)-2-methylprop-2-enoate.
What is the SMILES notation for 2-(4-acetyloxyphenyl)ethenyl 3-(2-ethyl-2-adamantyl)-2-methylprop-2-enoate?
The canonical SMILES for 2-(4-acetyloxyphenyl)ethenyl 3-(2-ethyl-2-adamantyl)-2-methylprop-2-enoate is CCC1(C=C(C)C(=O)OC=Cc2ccc(OC(C)=O)cc2)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(4-acetyloxyphenyl)ethenyl 3-(2-ethyl-2-adamantyl)-2-methylprop-2-enoate?
The InChIKey is GLMBLKOMLAVQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O4/c1-4-26(22-12-20-11-21(14-22)15-23(26)13-20)16-17(2)25(28)29-10-9-19-5-7-24(8-6-19)30-18(3)27/h5-10,16,20-23H,4,11-15H2,1-3H3.
What are the key properties of 2-(4-acetyloxyphenyl)ethenyl 3-(2-ethyl-2-adamantyl)-2-methylprop-2-enoate?
2-(4-acetyloxyphenyl)ethenyl 3-(2-ethyl-2-adamantyl)-2-methylprop-2-enoate has a molecular weight of 408.54 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyloxyphenyl)ethenyl 3-(2-ethyl-2-adamantyl)-2-methylprop-2-enoate is sourced from PubChem (CID 91179211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).