[4-[(2-ethyl-2-adamantyl)oxy]phenyl] 2-methylprop-2-enoate

C22H28O3 — CID 58527968

IUPAC[4-[(2-ethyl-2-adamantyl)oxy]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(OC2(CC)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C22H28O3/c1-4-22(17-10-15-9-16(12-17)13-18(22)11-15)25-20-7-5-19(6-8-20)24-21(23)14(2)3/h5-8,15-18H,2,4,9-13H2,1,3H3
InChIKeyKHLPUZPUGYUVBN-UHFFFAOYSA-N
MW340.46 g/mol
LogP5.15
Rot. Bonds5

About [4-[(2-ethyl-2-adamantyl)oxy]phenyl] 2-methylprop-2-enoate

[4-[(2-ethyl-2-adamantyl)oxy]phenyl] 2-methylprop-2-enoate (PubChem CID 58527968) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is [4-[(2-ethyl-2-adamantyl)oxy]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[(2-ethyl-2-adamantyl)oxy]phenyl] 2-methylprop-2-enoate
PubChem CID58527968
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name[4-[(2-ethyl-2-adamantyl)oxy]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(OC2(CC)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C22H28O3/c1-4-22(17-10-15-9-16(12-17)13-18(22)11-15)25-20-7-5-19(6-8-20)24-21(23)14(2)3/h5-8,15-18H,2,4,9-13H2,1,3H3
InChIKeyKHLPUZPUGYUVBN-UHFFFAOYSA-N
XLogP5.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-ethoxyphenyl) 2-methylprop-2-enoate
CID 54374861
[4-[(3-ethyloxetan-3-yl)methoxy]phenyl] 2-methylprop-2-enoate
CID 58862986
[4-(hydroxymethyl)phenyl] 2-methylprop-2-enoate
CID 18459584
[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate
CID 86688842
[4-bis[4-(2-methylprop-2-enoyloxy)phenyl]stibanylphenyl] 2-methylprop-2-enoate
CID 172846034
[4-[[4-[bis[4-(2-methylprop-2-enoyloxy)phenyl]methyl]phenyl]-[4-(2-methylprop-2-enoyloxy)phenyl]methyl]phenyl] 2-methylprop-2-enoate
CID 169009058
adamantane;ethyl 2-methylprop-2-enoate
CID 175529705
(4-carbamoylphenyl) 2-methylprop-2-enoate
CID 53440858
[4-(2-methylprop-2-enoyloxy)-3-propanoylphenyl] 2-methylprop-2-enoate
CID 169258545
(4-pentan-2-ylphenyl) 2-methylprop-2-enoate
CID 89171123
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
[2-(4,4-dimethyl-2-oxopentyl)-2-adamantyl] 2-methylprop-2-enoate
CID 59999980

Frequently Asked Questions

What is the IUPAC name of [4-[(2-ethyl-2-adamantyl)oxy]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[(2-ethyl-2-adamantyl)oxy]phenyl] 2-methylprop-2-enoate (CID 58527968) is [4-[(2-ethyl-2-adamantyl)oxy]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[(2-ethyl-2-adamantyl)oxy]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[(2-ethyl-2-adamantyl)oxy]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(OC2(CC)C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of [4-[(2-ethyl-2-adamantyl)oxy]phenyl] 2-methylprop-2-enoate?
The InChIKey is KHLPUZPUGYUVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-4-22(17-10-15-9-16(12-17)13-18(22)11-15)25-20-7-5-19(6-8-20)24-21(23)14(2)3/h5-8,15-18H,2,4,9-13H2,1,3H3.
What are the key properties of [4-[(2-ethyl-2-adamantyl)oxy]phenyl] 2-methylprop-2-enoate?
[4-[(2-ethyl-2-adamantyl)oxy]phenyl] 2-methylprop-2-enoate has a molecular weight of 340.46 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-ethyl-2-adamantyl)oxy]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58527968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).