methyl (2E,4Z)-4-acetyloxy-6,10-dimethylundeca-2,4,9-trienoate

C16H24O4 — CID 135023529

IUPACmethyl (2E,4Z)-4-acetyloxy-6,10-dimethylundeca-2,4,9-trienoate
SMILESCOC(=O)/C=C/C(=C/C(C)CCC=C(C)C)OC(C)=O
InChIInChI=1S/C16H24O4/c1-12(2)7-6-8-13(3)11-15(20-14(4)17)9-10-16(18)19-5/h7,9-11,13H,6,8H2,1-5H3/b10-9+,15-11-
InChIKeyIBVKYPXNCAYOIA-RKVFCIRRSA-N
MW280.36 g/mol
LogP3.55
Rot. Bonds7

About methyl (2E,4Z)-4-acetyloxy-6,10-dimethylundeca-2,4,9-trienoate

methyl (2E,4Z)-4-acetyloxy-6,10-dimethylundeca-2,4,9-trienoate (PubChem CID 135023529) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl (2E,4Z)-4-acetyloxy-6,10-dimethylundeca-2,4,9-trienoate.

Molecular Properties

Compound Namemethyl (2E,4Z)-4-acetyloxy-6,10-dimethylundeca-2,4,9-trienoate
PubChem CID135023529
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl (2E,4Z)-4-acetyloxy-6,10-dimethylundeca-2,4,9-trienoate
SMILESCOC(=O)/C=C/C(=C/C(C)CCC=C(C)C)OC(C)=O
InChIInChI=1S/C16H24O4/c1-12(2)7-6-8-13(3)11-15(20-14(4)17)9-10-16(18)19-5/h7,9-11,13H,6,8H2,1-5H3/b10-9+,15-11-
InChIKeyIBVKYPXNCAYOIA-RKVFCIRRSA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Methyl (2z,6r,8r,9e)-3,6-epoxy-4,6,8-triethyl-2,4,9-dodecatrienoate
CID 11573100
Placidene C
CID 11481458
methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(E,2R)-2-ethyl-5-oxohex-3-enyl]furan-2-ylidene]acetate
CID 66575621
Citreomontanine
CID 6397187
methyl (2E,4E,6S,8E,10E,12S)-6,9,12-trimethyltetradeca-2,4,8,10-tetraenoate
CID 636719
Placidene E
CID 11183425
Placidene D
CID 11402116
Spongosoritin A
CID 11522149
propan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4,10-trienoate
CID 14309001
ethyl (2E,4E)-3,7,11-trimethyldodeca-2,4,10-trienoate
CID 21521927
6-[(E)-2-cyclopentylethenyl]-4-methoxypyran-2-one
CID 137641574
4-Methoxy-5-methyl-6-(7,9,11-trimethyltrideca-1,3,5,7,9,11-hexaenyl)pyran-2-one
CID 156296

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z)-4-acetyloxy-6,10-dimethylundeca-2,4,9-trienoate?
The IUPAC name of methyl (2E,4Z)-4-acetyloxy-6,10-dimethylundeca-2,4,9-trienoate (CID 135023529) is methyl (2E,4Z)-4-acetyloxy-6,10-dimethylundeca-2,4,9-trienoate.
What is the SMILES notation for methyl (2E,4Z)-4-acetyloxy-6,10-dimethylundeca-2,4,9-trienoate?
The canonical SMILES for methyl (2E,4Z)-4-acetyloxy-6,10-dimethylundeca-2,4,9-trienoate is COC(=O)/C=C/C(=C/C(C)CCC=C(C)C)OC(C)=O.
What is the InChIKey of methyl (2E,4Z)-4-acetyloxy-6,10-dimethylundeca-2,4,9-trienoate?
The InChIKey is IBVKYPXNCAYOIA-RKVFCIRRSA-N. The full InChI is InChI=1S/C16H24O4/c1-12(2)7-6-8-13(3)11-15(20-14(4)17)9-10-16(18)19-5/h7,9-11,13H,6,8H2,1-5H3/b10-9+,15-11-.
What are the key properties of methyl (2E,4Z)-4-acetyloxy-6,10-dimethylundeca-2,4,9-trienoate?
methyl (2E,4Z)-4-acetyloxy-6,10-dimethylundeca-2,4,9-trienoate has a molecular weight of 280.36 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z)-4-acetyloxy-6,10-dimethylundeca-2,4,9-trienoate is sourced from PubChem (CID 135023529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).