[2-(1-adamantyl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

C24H28O4 — CID 7486036

IUPAC[2-(1-adamantyl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C24H28O4/c1-2-9-27-21-6-3-17(4-7-21)5-8-23(26)28-16-22(25)24-13-18-10-19(14-24)12-20(11-18)15-24/h2-8,18-20H,1,9-16H2/b8-5+
InChIKeyUVDITXBVIFJNLV-VMPITWQZSA-N
MW380.48 g/mol
LogP4.59
Rot. Bonds8

About [2-(1-adamantyl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

[2-(1-adamantyl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (PubChem CID 7486036) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
PubChem CID7486036
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C24H28O4/c1-2-9-27-21-6-3-17(4-7-21)5-8-23(26)28-16-22(25)24-13-18-10-19(14-24)12-20(11-18)15-24/h2-8,18-20H,1,9-16H2/b8-5+
InChIKeyUVDITXBVIFJNLV-VMPITWQZSA-N
XLogP4.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-adamantyl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355445
[2-(1-adamantyl)-2-oxoethyl] (Z)-3-(3-fluorophenyl)prop-2-enoate
CID 92964577
[2-(cyclooctylamino)-2-oxoethyl] 3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 71954177
2-chloroethyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 12636996
[2-(1-adamantyl)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 4310072
[2-(1-adamantyl)-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate
CID 78489325
[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486250
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 2613498
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 2613457
[2-(1-adamantylamino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 4801681
(4-phenylphenyl)methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486348
1-(1-adamantyl)-2-(4-methoxyphenoxy)ethanone
CID 102403256

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (CID 7486036) is [2-(1-adamantyl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is C=CCOc1ccc(/C=C/C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The InChIKey is UVDITXBVIFJNLV-VMPITWQZSA-N. The full InChI is InChI=1S/C24H28O4/c1-2-9-27-21-6-3-17(4-7-21)5-8-23(26)28-16-22(25)24-13-18-10-19(14-24)12-20(11-18)15-24/h2-8,18-20H,1,9-16H2/b8-5+.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
[2-(1-adamantyl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate has a molecular weight of 380.48 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7486036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).