ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate

C22H36O2 — CID 5366011

IUPACethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
SMILESCCOC(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C22H36O2/c1-7-24-22(23)17-21(6)16-10-15-20(5)14-9-13-19(4)12-8-11-18(2)3/h11,13,15,17H,7-10,12,14,16H2,1-6H3/b19-13+,20-15+,21-17+
InChIKeyBFYVSGCRUDETNO-JYQWTDEISA-N
MW332.53 g/mol
LogP6.70
Rot. Bonds11

About ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate

ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate (PubChem CID 5366011) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate.

Molecular Properties

Compound Nameethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
PubChem CID5366011
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Nameethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
SMILESCCOC(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C22H36O2/c1-7-24-22(23)17-21(6)16-10-15-20(5)14-9-13-19(4)12-8-11-18(2)3/h11,13,15,17H,7-10,12,14,16H2,1-6H3/b19-13+,20-15+,21-17+
InChIKeyBFYVSGCRUDETNO-JYQWTDEISA-N
XLogP6.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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 (2E,6Z)-3,7-dimethylnona-2,6-dienoate
CID 2297686
ethyl (2E)-3,8-dimethylnona-2,7-dienoate
CID 129216296
ethyl (2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienoate
CID 177396997
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 (2Z,6E)-10,10-dimethoxy-3,7-dimethyldeca-2,6-dienoate
CID 14103326
ethyl 5,9,13-trimethyltetradeca-2,4,8,12-tetraenoate
CID 54454310
[(2Z,6Z,10Z,14Z,18Z,22E,26E,30E)-32-[(2Z,6Z,10Z,14Z,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenoyl]oxy-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl] (2Z,6Z,10Z,14Z,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenoate
CID 11194245
acetyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
CID 146405929
ethyl (2E,5E)-6,10-dimethyl-3-(trifluoromethyl)undeca-2,5,9-trienoate
CID 135008239
ethyl (2E,5E)-6,10-dimethylundeca-2,5,9-trienoate
CID 10847442

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate?
The IUPAC name of ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate (CID 5366011) is ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate.
What is the SMILES notation for ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate?
The canonical SMILES for ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate is CCOC(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate?
The InChIKey is BFYVSGCRUDETNO-JYQWTDEISA-N. The full InChI is InChI=1S/C22H36O2/c1-7-24-22(23)17-21(6)16-10-15-20(5)14-9-13-19(4)12-8-11-18(2)3/h11,13,15,17H,7-10,12,14,16H2,1-6H3/b19-13+,20-15+,21-17+.
What are the key properties of ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate?
ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate has a molecular weight of 332.53 g/mol, XLogP of 6.70, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate is sourced from PubChem (CID 5366011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).