ethyl 2-(cyclopropanecarbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate

C28H44O3 — CID 123932322

IUPACethyl 2-(cyclopropanecarbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate
SMILESCCOC(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)C1CC1
InChIInChI=1S/C28H44O3/c1-7-31-28(30)26(27(29)25-18-19-25)20-17-24(6)16-10-15-23(5)14-9-13-22(4)12-8-11-21(2)3/h11,13,15,17,25-26H,7-10,12,14,16,18-20H2,1-6H3
InChIKeyMZPNMEMGGVJKGA-UHFFFAOYSA-N
MW428.66 g/mol
LogP7.68
Rot. Bonds15

About ethyl 2-(cyclopropanecarbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate

ethyl 2-(cyclopropanecarbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate (PubChem CID 123932322) has the molecular formula C28H44O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is ethyl 2-(cyclopropanecarbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropanecarbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate
PubChem CID123932322
Molecular FormulaC28H44O3
Molecular Weight428.66 g/mol
Exact Mass428.33
IUPAC Nameethyl 2-(cyclopropanecarbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate
SMILESCCOC(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)C1CC1
InChIInChI=1S/C28H44O3/c1-7-31-28(30)26(27(29)25-18-19-25)20-17-24(6)16-10-15-23(5)14-9-13-22(4)12-8-11-21(2)3/h11,13,15,17,25-26H,7-10,12,14,16,18-20H2,1-6H3
InChIKeyMZPNMEMGGVJKGA-UHFFFAOYSA-N
XLogP7.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-(cyclopropanecarbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate with MolForge

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Related Compounds

dimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate
CID 10597387
ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
ethyl 2-(furan-3-carbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate
CID 78104769
ethyl 2-(cyclopropanecarbonyl)pentanoate
CID 83049474
ethyl 7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 54120364
methyl (4Z)-2-acetyl-5,9-dimethyldeca-4,8-dienoate
CID 12742943
ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate
CID 10969697
[(2Z)-3,7-dimethylocta-2,6-dienyl] cyclopropanecarboxylate
CID 137492081
ethyl (6Z)-7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 11086708
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropanecarbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate?
The IUPAC name of ethyl 2-(cyclopropanecarbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate (CID 123932322) is ethyl 2-(cyclopropanecarbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate.
What is the SMILES notation for ethyl 2-(cyclopropanecarbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate?
The canonical SMILES for ethyl 2-(cyclopropanecarbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate is CCOC(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)C1CC1.
What is the InChIKey of ethyl 2-(cyclopropanecarbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate?
The InChIKey is MZPNMEMGGVJKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O3/c1-7-31-28(30)26(27(29)25-18-19-25)20-17-24(6)16-10-15-23(5)14-9-13-22(4)12-8-11-21(2)3/h11,13,15,17,25-26H,7-10,12,14,16,18-20H2,1-6H3.
What are the key properties of ethyl 2-(cyclopropanecarbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate?
ethyl 2-(cyclopropanecarbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate has a molecular weight of 428.66 g/mol, XLogP of 7.68, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropanecarbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate is sourced from PubChem (CID 123932322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).