ethyl (6E)-2,2,7,11-tetramethyl-3-oxododeca-6,10-dienoate

C18H30O3 — CID 71815721

IUPACethyl (6E)-2,2,7,11-tetramethyl-3-oxododeca-6,10-dienoate
SMILESCCOC(=O)C(C)(C)C(=O)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H30O3/c1-7-21-17(20)18(5,6)16(19)13-9-12-15(4)11-8-10-14(2)3/h10,12H,7-9,11,13H2,1-6H3/b15-12+
InChIKeyOJCGJOLBSOPPIQ-NTCAYCPXSA-N
MW294.44 g/mol
LogP4.62
Rot. Bonds9

About ethyl (6E)-2,2,7,11-tetramethyl-3-oxododeca-6,10-dienoate

ethyl (6E)-2,2,7,11-tetramethyl-3-oxododeca-6,10-dienoate (PubChem CID 71815721) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is ethyl (6E)-2,2,7,11-tetramethyl-3-oxododeca-6,10-dienoate.

Molecular Properties

Compound Nameethyl (6E)-2,2,7,11-tetramethyl-3-oxododeca-6,10-dienoate
PubChem CID71815721
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Nameethyl (6E)-2,2,7,11-tetramethyl-3-oxododeca-6,10-dienoate
SMILESCCOC(=O)C(C)(C)C(=O)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H30O3/c1-7-21-17(20)18(5,6)16(19)13-9-12-15(4)11-8-10-14(2)3/h10,12H,7-9,11,13H2,1-6H3/b15-12+
InChIKeyOJCGJOLBSOPPIQ-NTCAYCPXSA-N
XLogP4.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.62
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'}

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Related Compounds

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 (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
ethyl 2-diethoxyphosphanyl-5,9,13-trimethyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)tetradeca-4,8,12-trienoate
CID 123158651
ethyl 5,9,13-trimethyltetradeca-2,4,8,12-tetraenoate
CID 54454310
ethyl (2E,6E,10E,14E)-2,3,7,11,15,19-hexamethylicosa-2,6,10,14,18-pentaenoate
CID 88897643
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
ethyl 7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 54120364
ethyl (2E,5E)-6,10-dimethylundeca-2,5,9-trienoate
CID 10847442
(2Z,6E,10E)-2-ethoxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 175768643

Frequently Asked Questions

What is the IUPAC name of ethyl (6E)-2,2,7,11-tetramethyl-3-oxododeca-6,10-dienoate?
The IUPAC name of ethyl (6E)-2,2,7,11-tetramethyl-3-oxododeca-6,10-dienoate (CID 71815721) is ethyl (6E)-2,2,7,11-tetramethyl-3-oxododeca-6,10-dienoate.
What is the SMILES notation for ethyl (6E)-2,2,7,11-tetramethyl-3-oxododeca-6,10-dienoate?
The canonical SMILES for ethyl (6E)-2,2,7,11-tetramethyl-3-oxododeca-6,10-dienoate is CCOC(=O)C(C)(C)C(=O)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of ethyl (6E)-2,2,7,11-tetramethyl-3-oxododeca-6,10-dienoate?
The InChIKey is OJCGJOLBSOPPIQ-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H30O3/c1-7-21-17(20)18(5,6)16(19)13-9-12-15(4)11-8-10-14(2)3/h10,12H,7-9,11,13H2,1-6H3/b15-12+.
What are the key properties of ethyl (6E)-2,2,7,11-tetramethyl-3-oxododeca-6,10-dienoate?
ethyl (6E)-2,2,7,11-tetramethyl-3-oxododeca-6,10-dienoate has a molecular weight of 294.44 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6E)-2,2,7,11-tetramethyl-3-oxododeca-6,10-dienoate is sourced from PubChem (CID 71815721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).