ethyl (3E,7E,11E)-4,8,12,16-tetramethyl-2-(2-oxohexyl)heptadeca-3,7,11,15-tetraenoate

C29H48O3 — CID 89466184

IUPACethyl (3E,7E,11E)-4,8,12,16-tetramethyl-2-(2-oxohexyl)heptadeca-3,7,11,15-tetraenoate
SMILESCCCCC(=O)CC(/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)OCC
InChIInChI=1S/C29H48O3/c1-8-10-20-28(30)22-27(29(31)32-9-2)21-26(7)19-13-18-25(6)17-12-16-24(5)15-11-14-23(3)4/h14,16,18,21,27H,8-13,15,17,19-20,22H2,1-7H3/b24-16+,25-18+,26-21+
InChIKeyBPHIAJCPXUWHBB-BFCVGISDSA-N
MW444.70 g/mol
LogP8.46
Rot. Bonds17

About ethyl (3E,7E,11E)-4,8,12,16-tetramethyl-2-(2-oxohexyl)heptadeca-3,7,11,15-tetraenoate

ethyl (3E,7E,11E)-4,8,12,16-tetramethyl-2-(2-oxohexyl)heptadeca-3,7,11,15-tetraenoate (PubChem CID 89466184) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is ethyl (3E,7E,11E)-4,8,12,16-tetramethyl-2-(2-oxohexyl)heptadeca-3,7,11,15-tetraenoate.

Molecular Properties

Compound Nameethyl (3E,7E,11E)-4,8,12,16-tetramethyl-2-(2-oxohexyl)heptadeca-3,7,11,15-tetraenoate
PubChem CID89466184
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Nameethyl (3E,7E,11E)-4,8,12,16-tetramethyl-2-(2-oxohexyl)heptadeca-3,7,11,15-tetraenoate
SMILESCCCCC(=O)CC(/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)OCC
InChIInChI=1S/C29H48O3/c1-8-10-20-28(30)22-27(29(31)32-9-2)21-26(7)19-13-18-25(6)17-12-16-24(5)15-11-14-23(3)4/h14,16,18,21,27H,8-13,15,17,19-20,22H2,1-7H3/b24-16+,25-18+,26-21+
InChIKeyBPHIAJCPXUWHBB-BFCVGISDSA-N
XLogP8.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (3E,7E,11E)-4,8,12,16-tetramethyl-2-(2-oxohexyl)heptadeca-3,7,11,15-tetraenoate with MolForge

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Related Compounds

(6E,10E)-2,6,10-trimethylnonacosa-2,6,10-trien-14-one
CID 11442518
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
5,9,13-trimethyl-2-(2,6,10-trimethylundeca-1,5,9-trienyl)tetradeca-4,8,12-trienoic acid
CID 54509422
ethyl 7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 54120364
ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate
CID 10969697
ethyl (6Z)-7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 11086708
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
CID 56935986
ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011
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,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566
[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
CID 12571389
ethyl (6E)-2,2,7,11-tetramethyl-3-oxododeca-6,10-dienoate
CID 71815721

Frequently Asked Questions

What is the IUPAC name of ethyl (3E,7E,11E)-4,8,12,16-tetramethyl-2-(2-oxohexyl)heptadeca-3,7,11,15-tetraenoate?
The IUPAC name of ethyl (3E,7E,11E)-4,8,12,16-tetramethyl-2-(2-oxohexyl)heptadeca-3,7,11,15-tetraenoate (CID 89466184) is ethyl (3E,7E,11E)-4,8,12,16-tetramethyl-2-(2-oxohexyl)heptadeca-3,7,11,15-tetraenoate.
What is the SMILES notation for ethyl (3E,7E,11E)-4,8,12,16-tetramethyl-2-(2-oxohexyl)heptadeca-3,7,11,15-tetraenoate?
The canonical SMILES for ethyl (3E,7E,11E)-4,8,12,16-tetramethyl-2-(2-oxohexyl)heptadeca-3,7,11,15-tetraenoate is CCCCC(=O)CC(/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)OCC.
What is the InChIKey of ethyl (3E,7E,11E)-4,8,12,16-tetramethyl-2-(2-oxohexyl)heptadeca-3,7,11,15-tetraenoate?
The InChIKey is BPHIAJCPXUWHBB-BFCVGISDSA-N. The full InChI is InChI=1S/C29H48O3/c1-8-10-20-28(30)22-27(29(31)32-9-2)21-26(7)19-13-18-25(6)17-12-16-24(5)15-11-14-23(3)4/h14,16,18,21,27H,8-13,15,17,19-20,22H2,1-7H3/b24-16+,25-18+,26-21+.
What are the key properties of ethyl (3E,7E,11E)-4,8,12,16-tetramethyl-2-(2-oxohexyl)heptadeca-3,7,11,15-tetraenoate?
ethyl (3E,7E,11E)-4,8,12,16-tetramethyl-2-(2-oxohexyl)heptadeca-3,7,11,15-tetraenoate has a molecular weight of 444.70 g/mol, XLogP of 8.46, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E,7E,11E)-4,8,12,16-tetramethyl-2-(2-oxohexyl)heptadeca-3,7,11,15-tetraenoate is sourced from PubChem (CID 89466184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).