[3-ethyl-2-[6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl]decyl] 2-methylprop-2-enoate

C32H50O5 — CID 67981518

IUPAC[3-ethyl-2-[6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl]decyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCCCCCOc1ccc(/C=C/C(=O)OC)cc1)C(CC)CCCCCCC
InChIInChI=1S/C32H50O5/c1-6-8-9-10-13-16-28(7-2)29(25-37-32(34)26(3)4)17-14-11-12-15-24-36-30-21-18-27(19-22-30)20-23-31(33)35-5/h18-23,28-29H,3,6-17,24-25H2,1-2,4-5H3/b23-20+
InChIKeyLDTJCQPATBJFOY-BSYVCWPDSA-N
MW514.75 g/mol
LogP8.32
Rot. Bonds21

About [3-ethyl-2-[6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl]decyl] 2-methylprop-2-enoate

[3-ethyl-2-[6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl]decyl] 2-methylprop-2-enoate (PubChem CID 67981518) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is [3-ethyl-2-[6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl]decyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-ethyl-2-[6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl]decyl] 2-methylprop-2-enoate
PubChem CID67981518
Molecular FormulaC32H50O5
Molecular Weight514.75 g/mol
Exact Mass514.37
IUPAC Name[3-ethyl-2-[6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl]decyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCCCCCOc1ccc(/C=C/C(=O)OC)cc1)C(CC)CCCCCCC
InChIInChI=1S/C32H50O5/c1-6-8-9-10-13-16-28(7-2)29(25-37-32(34)26(3)4)17-14-11-12-15-24-36-30-21-18-27(19-22-30)20-23-31(33)35-5/h18-23,28-29H,3,6-17,24-25H2,1-2,4-5H3/b23-20+
InChIKeyLDTJCQPATBJFOY-BSYVCWPDSA-N
XLogP8.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.75
LogP ≤ 58.32
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'}

Analyze [3-ethyl-2-[6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl]decyl] 2-methylprop-2-enoate with MolForge

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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-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]pentyl]undecyl 2-methylprop-2-enoate
CID 67981815
2-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 12637024
2-[(E)-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 153307176
6-[4-(3-oxo-3-pentoxyprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323026
6-[4-(3-hexadecoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323709
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
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
[2-butyl-8-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate
CID 67981387
[8-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]-2-(2-methylprop-2-enoyloxymethyl)octyl] 2-methylprop-2-enoate
CID 101395178
6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;(4-methylphenyl) 2-methylprop-2-enoate
CID 162076203
[4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate
CID 70290865

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-2-[6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl]decyl] 2-methylprop-2-enoate?
The IUPAC name of [3-ethyl-2-[6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl]decyl] 2-methylprop-2-enoate (CID 67981518) is [3-ethyl-2-[6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl]decyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-ethyl-2-[6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl]decyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-ethyl-2-[6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl]decyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CCCCCCOc1ccc(/C=C/C(=O)OC)cc1)C(CC)CCCCCCC.
What is the InChIKey of [3-ethyl-2-[6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl]decyl] 2-methylprop-2-enoate?
The InChIKey is LDTJCQPATBJFOY-BSYVCWPDSA-N. The full InChI is InChI=1S/C32H50O5/c1-6-8-9-10-13-16-28(7-2)29(25-37-32(34)26(3)4)17-14-11-12-15-24-36-30-21-18-27(19-22-30)20-23-31(33)35-5/h18-23,28-29H,3,6-17,24-25H2,1-2,4-5H3/b23-20+.
What are the key properties of [3-ethyl-2-[6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl]decyl] 2-methylprop-2-enoate?
[3-ethyl-2-[6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl]decyl] 2-methylprop-2-enoate has a molecular weight of 514.75 g/mol, XLogP of 8.32, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-2-[6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl]decyl] 2-methylprop-2-enoate is sourced from PubChem (CID 67981518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).