3-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]pentyl]undecyl 2-methylprop-2-enoate

C30H46O5 — CID 67981815

IUPAC3-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]pentyl]undecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(CCCCCCCC)CCCCCOc1ccc(/C=C/C(=O)OC)cc1
InChIInChI=1S/C30H46O5/c1-5-6-7-8-9-11-14-26(22-24-35-30(32)25(2)3)15-12-10-13-23-34-28-19-16-27(17-20-28)18-21-29(31)33-4/h16-21,26H,2,5-15,22-24H2,1,3-4H3/b21-18+
InChIKeyHLGNUMFQFWLNIL-DYTRJAOYSA-N
MW486.69 g/mol
LogP7.69
Rot. Bonds20

About 3-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]pentyl]undecyl 2-methylprop-2-enoate

3-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]pentyl]undecyl 2-methylprop-2-enoate (PubChem CID 67981815) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is 3-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]pentyl]undecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]pentyl]undecyl 2-methylprop-2-enoate
PubChem CID67981815
Molecular FormulaC30H46O5
Molecular Weight486.69 g/mol
Exact Mass486.33
IUPAC Name3-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]pentyl]undecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(CCCCCCCC)CCCCCOc1ccc(/C=C/C(=O)OC)cc1
InChIInChI=1S/C30H46O5/c1-5-6-7-8-9-11-14-26(22-24-35-30(32)25(2)3)15-12-10-13-23-34-28-19-16-27(17-20-28)18-21-29(31)33-4/h16-21,26H,2,5-15,22-24H2,1,3-4H3/b21-18+
InChIKeyHLGNUMFQFWLNIL-DYTRJAOYSA-N
XLogP7.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 57.69
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

[2-ethyl-8-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate
CID 67981142
[3-ethyl-2-[6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl]decyl] 2-methylprop-2-enoate
CID 67981518
6-[4-(3-oxo-3-pentoxyprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323026
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-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;6-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate
CID 157288768
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;(4-methylphenyl) 2-methylprop-2-enoate
CID 162076203
[2-butyl-8-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate
CID 67981387
[4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate
CID 70290865
[8-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]-2-(2-methylprop-2-enoyloxymethyl)octyl] 2-methylprop-2-enoate
CID 101395178

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]pentyl]undecyl 2-methylprop-2-enoate?
The IUPAC name of 3-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]pentyl]undecyl 2-methylprop-2-enoate (CID 67981815) is 3-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]pentyl]undecyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]pentyl]undecyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]pentyl]undecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(CCCCCCCC)CCCCCOc1ccc(/C=C/C(=O)OC)cc1.
What is the InChIKey of 3-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]pentyl]undecyl 2-methylprop-2-enoate?
The InChIKey is HLGNUMFQFWLNIL-DYTRJAOYSA-N. The full InChI is InChI=1S/C30H46O5/c1-5-6-7-8-9-11-14-26(22-24-35-30(32)25(2)3)15-12-10-13-23-34-28-19-16-27(17-20-28)18-21-29(31)33-4/h16-21,26H,2,5-15,22-24H2,1,3-4H3/b21-18+.
What are the key properties of 3-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]pentyl]undecyl 2-methylprop-2-enoate?
3-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]pentyl]undecyl 2-methylprop-2-enoate has a molecular weight of 486.69 g/mol, XLogP of 7.69, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]pentyl]undecyl 2-methylprop-2-enoate is sourced from PubChem (CID 67981815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).