methyl (2E,6E,10E)-12-acetyloxy-2-methoxy-6,10-dimethyldodeca-2,6,10-trienoate

C18H28O5 — CID 5371681

IUPACmethyl (2E,6E,10E)-12-acetyloxy-2-methoxy-6,10-dimethyldodeca-2,6,10-trienoate
SMILESCOC(=O)/C(=C\CC/C(C)=C/CC/C(C)=C/COC(C)=O)OC
InChIInChI=1S/C18H28O5/c1-14(10-7-11-17(21-4)18(20)22-5)8-6-9-15(2)12-13-23-16(3)19/h8,11-12H,6-7,9-10,13H2,1-5H3/b14-8+,15-12+,17-11+
InChIKeyCYKANRURPIJLEQ-ACECNAPFSA-N
MW324.42 g/mol
LogP3.71
Rot. Bonds10

About methyl (2E,6E,10E)-12-acetyloxy-2-methoxy-6,10-dimethyldodeca-2,6,10-trienoate

methyl (2E,6E,10E)-12-acetyloxy-2-methoxy-6,10-dimethyldodeca-2,6,10-trienoate (PubChem CID 5371681) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is methyl (2E,6E,10E)-12-acetyloxy-2-methoxy-6,10-dimethyldodeca-2,6,10-trienoate.

Molecular Properties

Compound Namemethyl (2E,6E,10E)-12-acetyloxy-2-methoxy-6,10-dimethyldodeca-2,6,10-trienoate
PubChem CID5371681
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Namemethyl (2E,6E,10E)-12-acetyloxy-2-methoxy-6,10-dimethyldodeca-2,6,10-trienoate
SMILESCOC(=O)/C(=C\CC/C(C)=C/CC/C(C)=C/COC(C)=O)OC
InChIInChI=1S/C18H28O5/c1-14(10-7-11-17(21-4)18(20)22-5)8-6-9-15(2)12-13-23-16(3)19/h8,11-12H,6-7,9-10,13H2,1-5H3/b14-8+,15-12+,17-11+
InChIKeyCYKANRURPIJLEQ-ACECNAPFSA-N
XLogP3.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze methyl (2E,6E,10E)-12-acetyloxy-2-methoxy-6,10-dimethyldodeca-2,6,10-trienoate with MolForge

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Related Compounds

methyl 4-methyl-2-oxo-2H-pyran-6-carboxylate
CID 2739565
2,2-Dimethyl-propionic acid 6-(2,2-dimethyl-propionyloxymethyl)-4-oxo-4H-pyran-3-yl ester
CID 11983863
ethyl (Z)-2-acetyloxy-4-methylpent-2-enoate
CID 21632750
ethyl (E)-2-acetyloxy-4-methylpent-2-enoate
CID 10954570
Ethyl 4,5-dihydrooxepine-2-carboxylate
CID 13694733
ethyl (Z)-2-acetyloxyhept-2-enoate
CID 21632746
ethyl (E)-2-acetyloxyhept-2-enoate
CID 21632747
ethyl (E)-2-acetyloxynon-2-enoate
CID 21632749
ethyl (E)-2-(2,2-dimethylpropanoyloxy)hept-2-enoate
CID 21632756
ethyl (E)-2-(2,2-dimethylpropanoyloxy)-4-methylpent-2-enoate
CID 21632758
ethyl 6-methyl-4-oxo-4H-pyran-2-carboxylate
CID 15578414
methyl (Z)-2-prop-2-enoxypent-2-enoate
CID 25023461

Frequently Asked Questions

What is the IUPAC name of methyl (2E,6E,10E)-12-acetyloxy-2-methoxy-6,10-dimethyldodeca-2,6,10-trienoate?
The IUPAC name of methyl (2E,6E,10E)-12-acetyloxy-2-methoxy-6,10-dimethyldodeca-2,6,10-trienoate (CID 5371681) is methyl (2E,6E,10E)-12-acetyloxy-2-methoxy-6,10-dimethyldodeca-2,6,10-trienoate.
What is the SMILES notation for methyl (2E,6E,10E)-12-acetyloxy-2-methoxy-6,10-dimethyldodeca-2,6,10-trienoate?
The canonical SMILES for methyl (2E,6E,10E)-12-acetyloxy-2-methoxy-6,10-dimethyldodeca-2,6,10-trienoate is COC(=O)/C(=C\CC/C(C)=C/CC/C(C)=C/COC(C)=O)OC.
What is the InChIKey of methyl (2E,6E,10E)-12-acetyloxy-2-methoxy-6,10-dimethyldodeca-2,6,10-trienoate?
The InChIKey is CYKANRURPIJLEQ-ACECNAPFSA-N. The full InChI is InChI=1S/C18H28O5/c1-14(10-7-11-17(21-4)18(20)22-5)8-6-9-15(2)12-13-23-16(3)19/h8,11-12H,6-7,9-10,13H2,1-5H3/b14-8+,15-12+,17-11+.
What are the key properties of methyl (2E,6E,10E)-12-acetyloxy-2-methoxy-6,10-dimethyldodeca-2,6,10-trienoate?
methyl (2E,6E,10E)-12-acetyloxy-2-methoxy-6,10-dimethyldodeca-2,6,10-trienoate has a molecular weight of 324.42 g/mol, XLogP of 3.71, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6E,10E)-12-acetyloxy-2-methoxy-6,10-dimethyldodeca-2,6,10-trienoate is sourced from PubChem (CID 5371681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).