ethyl (2E,4E)-5-[4-(2-methoxyethoxymethoxy)-3-methylphenyl]penta-2,4-dienoate

C18H24O5 — CID 23046186

IUPACethyl (2E,4E)-5-[4-(2-methoxyethoxymethoxy)-3-methylphenyl]penta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/c1ccc(OCOCCOC)c(C)c1
InChIInChI=1S/C18H24O5/c1-4-22-18(19)8-6-5-7-16-9-10-17(15(2)13-16)23-14-21-12-11-20-3/h5-10,13H,4,11-12,14H2,1-3H3/b7-5+,8-6+
InChIKeyMIHUTPSXHLWIBL-KQQUZDAGSA-N
MW320.39 g/mol
LogP3.13
Rot. Bonds10

About ethyl (2E,4E)-5-[4-(2-methoxyethoxymethoxy)-3-methylphenyl]penta-2,4-dienoate

ethyl (2E,4E)-5-[4-(2-methoxyethoxymethoxy)-3-methylphenyl]penta-2,4-dienoate (PubChem CID 23046186) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl (2E,4E)-5-[4-(2-methoxyethoxymethoxy)-3-methylphenyl]penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-[4-(2-methoxyethoxymethoxy)-3-methylphenyl]penta-2,4-dienoate
PubChem CID23046186
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Nameethyl (2E,4E)-5-[4-(2-methoxyethoxymethoxy)-3-methylphenyl]penta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/c1ccc(OCOCCOC)c(C)c1
InChIInChI=1S/C18H24O5/c1-4-22-18(19)8-6-5-7-16-9-10-17(15(2)13-16)23-14-21-12-11-20-3/h5-10,13H,4,11-12,14H2,1-3H3/b7-5+,8-6+
InChIKeyMIHUTPSXHLWIBL-KQQUZDAGSA-N
XLogP3.13
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoic acid
CID 54184584
3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enamide
CID 70430825
5-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]-N-[4-[5-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoylamino]butyl]penta-2,4-dienamide
CID 54488772
ethyl 5-(4-aminophenyl)penta-2,4-dienoate;hydrochloride
CID 140968194
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
ethyl 3-[4-hydroxy-3-(3-methoxypropoxy)phenyl]prop-2-enoate
CID 66907011
4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-methylbenzaldehyde
CID 104562818
ethyl (E)-3-[3-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl]-4-methoxyphenyl]prop-2-enoate
CID 23242190
ethyl (E)-3-[3,4-bis(2-fluoroethoxy)phenyl]prop-2-enoate
CID 134093301
ethyl (E)-3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 87382050
(2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid
CID 19888946
methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate
CID 10528197

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-[4-(2-methoxyethoxymethoxy)-3-methylphenyl]penta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-[4-(2-methoxyethoxymethoxy)-3-methylphenyl]penta-2,4-dienoate (CID 23046186) is ethyl (2E,4E)-5-[4-(2-methoxyethoxymethoxy)-3-methylphenyl]penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-[4-(2-methoxyethoxymethoxy)-3-methylphenyl]penta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-[4-(2-methoxyethoxymethoxy)-3-methylphenyl]penta-2,4-dienoate is CCOC(=O)/C=C/C=C/c1ccc(OCOCCOC)c(C)c1.
What is the InChIKey of ethyl (2E,4E)-5-[4-(2-methoxyethoxymethoxy)-3-methylphenyl]penta-2,4-dienoate?
The InChIKey is MIHUTPSXHLWIBL-KQQUZDAGSA-N. The full InChI is InChI=1S/C18H24O5/c1-4-22-18(19)8-6-5-7-16-9-10-17(15(2)13-16)23-14-21-12-11-20-3/h5-10,13H,4,11-12,14H2,1-3H3/b7-5+,8-6+.
What are the key properties of ethyl (2E,4E)-5-[4-(2-methoxyethoxymethoxy)-3-methylphenyl]penta-2,4-dienoate?
ethyl (2E,4E)-5-[4-(2-methoxyethoxymethoxy)-3-methylphenyl]penta-2,4-dienoate has a molecular weight of 320.39 g/mol, XLogP of 3.13, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-[4-(2-methoxyethoxymethoxy)-3-methylphenyl]penta-2,4-dienoate is sourced from PubChem (CID 23046186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).