ethyl (3E,5Z)-4-(methoxymethoxy)-3-(methoxymethoxymethyl)-2-methylideneocta-3,5,7-trienoate

C16H24O6 — CID 118928204

IUPACethyl (3E,5Z)-4-(methoxymethoxy)-3-(methoxymethoxymethyl)-2-methylideneocta-3,5,7-trienoate
SMILESC=C/C=C\C(OCOC)=C(/COCOC)C(=C)C(=O)OCC
InChIInChI=1S/C16H24O6/c1-6-8-9-15(22-12-19-5)14(10-20-11-18-4)13(3)16(17)21-7-2/h6,8-9H,1,3,7,10-12H2,2,4-5H3/b9-8-,15-14-
InChIKeyQLRLWJRIEGURJK-FMUMETBJSA-N
MW312.36 g/mol
LogP2.34
Rot. Bonds12

About ethyl (3E,5Z)-4-(methoxymethoxy)-3-(methoxymethoxymethyl)-2-methylideneocta-3,5,7-trienoate

ethyl (3E,5Z)-4-(methoxymethoxy)-3-(methoxymethoxymethyl)-2-methylideneocta-3,5,7-trienoate (PubChem CID 118928204) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is ethyl (3E,5Z)-4-(methoxymethoxy)-3-(methoxymethoxymethyl)-2-methylideneocta-3,5,7-trienoate.

Molecular Properties

Compound Nameethyl (3E,5Z)-4-(methoxymethoxy)-3-(methoxymethoxymethyl)-2-methylideneocta-3,5,7-trienoate
PubChem CID118928204
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Nameethyl (3E,5Z)-4-(methoxymethoxy)-3-(methoxymethoxymethyl)-2-methylideneocta-3,5,7-trienoate
SMILESC=C/C=C\C(OCOC)=C(/COCOC)C(=C)C(=O)OCC
InChIInChI=1S/C16H24O6/c1-6-8-9-15(22-12-19-5)14(10-20-11-18-4)13(3)16(17)21-7-2/h6,8-9H,1,3,7,10-12H2,2,4-5H3/b9-8-,15-14-
InChIKeyQLRLWJRIEGURJK-FMUMETBJSA-N
XLogP2.34
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of ethyl (3E,5Z)-4-(methoxymethoxy)-3-(methoxymethoxymethyl)-2-methylideneocta-3,5,7-trienoate?
The IUPAC name of ethyl (3E,5Z)-4-(methoxymethoxy)-3-(methoxymethoxymethyl)-2-methylideneocta-3,5,7-trienoate (CID 118928204) is ethyl (3E,5Z)-4-(methoxymethoxy)-3-(methoxymethoxymethyl)-2-methylideneocta-3,5,7-trienoate.
What is the SMILES notation for ethyl (3E,5Z)-4-(methoxymethoxy)-3-(methoxymethoxymethyl)-2-methylideneocta-3,5,7-trienoate?
The canonical SMILES for ethyl (3E,5Z)-4-(methoxymethoxy)-3-(methoxymethoxymethyl)-2-methylideneocta-3,5,7-trienoate is C=C/C=C\C(OCOC)=C(/COCOC)C(=C)C(=O)OCC.
What is the InChIKey of ethyl (3E,5Z)-4-(methoxymethoxy)-3-(methoxymethoxymethyl)-2-methylideneocta-3,5,7-trienoate?
The InChIKey is QLRLWJRIEGURJK-FMUMETBJSA-N. The full InChI is InChI=1S/C16H24O6/c1-6-8-9-15(22-12-19-5)14(10-20-11-18-4)13(3)16(17)21-7-2/h6,8-9H,1,3,7,10-12H2,2,4-5H3/b9-8-,15-14-.
What are the key properties of ethyl (3E,5Z)-4-(methoxymethoxy)-3-(methoxymethoxymethyl)-2-methylideneocta-3,5,7-trienoate?
ethyl (3E,5Z)-4-(methoxymethoxy)-3-(methoxymethoxymethyl)-2-methylideneocta-3,5,7-trienoate has a molecular weight of 312.36 g/mol, XLogP of 2.34, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E,5Z)-4-(methoxymethoxy)-3-(methoxymethoxymethyl)-2-methylideneocta-3,5,7-trienoate is sourced from PubChem (CID 118928204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).