4-ethenylphenol;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate

C24H32O3 — CID 22508392

IUPAC4-ethenylphenol;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.C=Cc1ccc(O)cc1
InChIInChI=1S/C16H24O2.C8H8O/c1-4-16(18-15(17)10(2)3)13-6-11-5-12(8-13)9-14(16)7-11;1-2-7-3-5-8(9)6-4-7/h11-14H,2,4-9H2,1,3H3;2-6,9H,1H2
InChIKeyCHTUFNJOVZQWQX-UHFFFAOYSA-N
MW368.52 g/mol
LogP5.75
Rot. Bonds4

About 4-ethenylphenol;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate

4-ethenylphenol;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate (PubChem CID 22508392) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is 4-ethenylphenol;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-ethenylphenol;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate
PubChem CID22508392
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name4-ethenylphenol;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.C=Cc1ccc(O)cc1
InChIInChI=1S/C16H24O2.C8H8O/c1-4-16(18-15(17)10(2)3)13-6-11-5-12(8-13)9-14(16)7-11;1-2-7-3-5-8(9)6-4-7/h11-14H,2,4-9H2,1,3H3;2-6,9H,1H2
InChIKeyCHTUFNJOVZQWQX-UHFFFAOYSA-N
XLogP5.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-ethenylphenol;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate?
The IUPAC name of 4-ethenylphenol;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate (CID 22508392) is 4-ethenylphenol;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate.
What is the SMILES notation for 4-ethenylphenol;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate?
The canonical SMILES for 4-ethenylphenol;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.C=Cc1ccc(O)cc1.
What is the InChIKey of 4-ethenylphenol;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate?
The InChIKey is CHTUFNJOVZQWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2.C8H8O/c1-4-16(18-15(17)10(2)3)13-6-11-5-12(8-13)9-14(16)7-11;1-2-7-3-5-8(9)6-4-7/h11-14H,2,4-9H2,1,3H3;2-6,9H,1H2.
What are the key properties of 4-ethenylphenol;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate?
4-ethenylphenol;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate has a molecular weight of 368.52 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenylphenol;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate is sourced from PubChem (CID 22508392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).