acetyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate

C17H26O3 — CID 146405929

IUPACacetyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
SMILESCC(=O)OC(=O)/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C17H26O3/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-17(19)20-16(5)18/h8,10,12H,6-7,9,11H2,1-5H3/b14-10+,15-12+
InChIKeyXTNKVSPAMDOJJE-VDQVFBMKSA-N
MW278.39 g/mol
LogP4.50
Rot. Bonds7

About acetyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate

acetyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate (PubChem CID 146405929) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is acetyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate.

Molecular Properties

Compound Nameacetyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
PubChem CID146405929
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nameacetyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
SMILESCC(=O)OC(=O)/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C17H26O3/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-17(19)20-16(5)18/h8,10,12H,6-7,9,11H2,1-5H3/b14-10+,15-12+
InChIKeyXTNKVSPAMDOJJE-VDQVFBMKSA-N
XLogP4.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.50
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid
CID 5275521
[(2S)-3-acetyloxy-2-hydroxypropyl] (2Z,6E,10E)-7,11,15-trimethyl-3-(113C)methyl(313C)hexadeca-2,6,10,14-tetraenoate
CID 101025386
methyl (2E)-3,7-dimethylocta-2,6-dieneperoxoate
CID 155204253
[(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
3,7,11-trimethyldodeca-2,6,10-trienoyl chloride
CID 57199796
nitroso 3,7-dimethylocta-2,6-dienoate
CID 91296458
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
2,3-dihydroxypropyl (6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 148956116
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415

Frequently Asked Questions

What is the IUPAC name of acetyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate?
The IUPAC name of acetyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate (CID 146405929) is acetyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate.
What is the SMILES notation for acetyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate?
The canonical SMILES for acetyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate is CC(=O)OC(=O)/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of acetyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate?
The InChIKey is XTNKVSPAMDOJJE-VDQVFBMKSA-N. The full InChI is InChI=1S/C17H26O3/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-17(19)20-16(5)18/h8,10,12H,6-7,9,11H2,1-5H3/b14-10+,15-12+.
What are the key properties of acetyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate?
acetyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate has a molecular weight of 278.39 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate is sourced from PubChem (CID 146405929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).