ethyl (2Z)-3-(1-ethoxyethoxymethyl)-7-methylocta-2,6-dienoate

C16H28O4 — CID 163407308

IUPACethyl (2Z)-3-(1-ethoxyethoxymethyl)-7-methylocta-2,6-dienoate
SMILESCCOC(=O)/C=C(/CCC=C(C)C)COC(C)OCC
InChIInChI=1S/C16H28O4/c1-6-18-14(5)20-12-15(10-8-9-13(3)4)11-16(17)19-7-2/h9,11,14H,6-8,10,12H2,1-5H3/b15-11-
InChIKeyLVVRGRYHFHWWJK-PTNGSMBKSA-N
MW284.40 g/mol
LogP3.62
Rot. Bonds10

About ethyl (2Z)-3-(1-ethoxyethoxymethyl)-7-methylocta-2,6-dienoate

ethyl (2Z)-3-(1-ethoxyethoxymethyl)-7-methylocta-2,6-dienoate (PubChem CID 163407308) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is ethyl (2Z)-3-(1-ethoxyethoxymethyl)-7-methylocta-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2Z)-3-(1-ethoxyethoxymethyl)-7-methylocta-2,6-dienoate
PubChem CID163407308
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Nameethyl (2Z)-3-(1-ethoxyethoxymethyl)-7-methylocta-2,6-dienoate
SMILESCCOC(=O)/C=C(/CCC=C(C)C)COC(C)OCC
InChIInChI=1S/C16H28O4/c1-6-18-14(5)20-12-15(10-8-9-13(3)4)11-16(17)19-7-2/h9,11,14H,6-8,10,12H2,1-5H3/b15-11-
InChIKeyLVVRGRYHFHWWJK-PTNGSMBKSA-N
XLogP3.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2Z)-3-(1-ethoxyethoxymethyl)-7-methylocta-2,6-dienoate with MolForge

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Related Compounds

ethyl (2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienoate
CID 177396997
ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate
CID 57102795
ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011
ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566
ethyl (2E)-3,8-dimethylnona-2,7-dienoate
CID 129216296
ethyl 7-(hydroxymethyl)-3,11-dimethyldodeca-2,4,6,10-tetraenoate
CID 139677992
ethyl (2Z)-3,4,7-trimethylocta-2,6-dienoate
CID 14526716
ethyl (2E,6Z)-3,7-dimethylnona-2,6-dienoate
CID 2297686
ethyl (2E,5E)-6,10-dimethyl-3-(trifluoromethyl)undeca-2,5,9-trienoate
CID 135008239
ethyl (2E,4S,7S)-4-fluoro-3,7,11-trimethyldodeca-2,10-dienoate
CID 92533833
ethyl 3,7,11-trimethyldodeca-2,4,10-trienoate
CID 54528342
ethyl (2E)-4,8-dimethylnona-2,7-dienoate
CID 11830711

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-3-(1-ethoxyethoxymethyl)-7-methylocta-2,6-dienoate?
The IUPAC name of ethyl (2Z)-3-(1-ethoxyethoxymethyl)-7-methylocta-2,6-dienoate (CID 163407308) is ethyl (2Z)-3-(1-ethoxyethoxymethyl)-7-methylocta-2,6-dienoate.
What is the SMILES notation for ethyl (2Z)-3-(1-ethoxyethoxymethyl)-7-methylocta-2,6-dienoate?
The canonical SMILES for ethyl (2Z)-3-(1-ethoxyethoxymethyl)-7-methylocta-2,6-dienoate is CCOC(=O)/C=C(/CCC=C(C)C)COC(C)OCC.
What is the InChIKey of ethyl (2Z)-3-(1-ethoxyethoxymethyl)-7-methylocta-2,6-dienoate?
The InChIKey is LVVRGRYHFHWWJK-PTNGSMBKSA-N. The full InChI is InChI=1S/C16H28O4/c1-6-18-14(5)20-12-15(10-8-9-13(3)4)11-16(17)19-7-2/h9,11,14H,6-8,10,12H2,1-5H3/b15-11-.
What are the key properties of ethyl (2Z)-3-(1-ethoxyethoxymethyl)-7-methylocta-2,6-dienoate?
ethyl (2Z)-3-(1-ethoxyethoxymethyl)-7-methylocta-2,6-dienoate has a molecular weight of 284.40 g/mol, XLogP of 3.62, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-3-(1-ethoxyethoxymethyl)-7-methylocta-2,6-dienoate is sourced from PubChem (CID 163407308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).