[2-ethyl-8-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate

C24H34O5 — CID 67981142

IUPAC[2-ethyl-8-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC)CCCCCCOc1ccc(C=CC(=O)OC)cc1
InChIInChI=1S/C24H34O5/c1-5-20(18-29-24(26)19(2)3)10-8-6-7-9-17-28-22-14-11-21(12-15-22)13-16-23(25)27-4/h11-16,20H,2,5-10,17-18H2,1,3-4H3
InChIKeyWETZKOYYZZLWEK-UHFFFAOYSA-N
MW402.53 g/mol
LogP5.35
Rot. Bonds14

About [2-ethyl-8-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate

[2-ethyl-8-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate (PubChem CID 67981142) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is [2-ethyl-8-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-ethyl-8-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate
PubChem CID67981142
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name[2-ethyl-8-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC)CCCCCCOc1ccc(C=CC(=O)OC)cc1
InChIInChI=1S/C24H34O5/c1-5-20(18-29-24(26)19(2)3)10-8-6-7-9-17-28-22-14-11-21(12-15-22)13-16-23(25)27-4/h11-16,20H,2,5-10,17-18H2,1,3-4H3
InChIKeyWETZKOYYZZLWEK-UHFFFAOYSA-N
XLogP5.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]pentyl]undecyl 2-methylprop-2-enoate
CID 67981815
[3-ethyl-2-[6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl]decyl] 2-methylprop-2-enoate
CID 67981518
[8-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]-2-(2-methylprop-2-enoyloxymethyl)octyl] 2-methylprop-2-enoate
CID 101395178
2-ethylhexyl (E)-3-[4-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate
CID 10985001
[2-butyl-8-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate
CID 67981387
6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;(4-methylphenyl) 2-methylprop-2-enoate
CID 162076203
2-[(E)-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 153307176
2-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 12637024
6-[4-(3-hexadecoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323709
6-[4-(3-oxo-3-pentoxyprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323026
6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 100959401
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-8-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate?
The IUPAC name of [2-ethyl-8-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate (CID 67981142) is [2-ethyl-8-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-ethyl-8-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-ethyl-8-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CC)CCCCCCOc1ccc(C=CC(=O)OC)cc1.
What is the InChIKey of [2-ethyl-8-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate?
The InChIKey is WETZKOYYZZLWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O5/c1-5-20(18-29-24(26)19(2)3)10-8-6-7-9-17-28-22-14-11-21(12-15-22)13-16-23(25)27-4/h11-16,20H,2,5-10,17-18H2,1,3-4H3.
What are the key properties of [2-ethyl-8-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate?
[2-ethyl-8-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate has a molecular weight of 402.53 g/mol, XLogP of 5.35, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-8-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate is sourced from PubChem (CID 67981142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).