diethyl 2-[(2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienyl]propanedioate

C19H30O6 — CID 15621808

IUPACdiethyl 2-[(2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienyl]propanedioate
SMILESCCOC(=O)C(C/C(C)=C/CC/C(C)=C/COC(C)=O)C(=O)OCC
InChIInChI=1S/C19H30O6/c1-6-23-18(21)17(19(22)24-7-2)13-15(4)10-8-9-14(3)11-12-25-16(5)20/h10-11,17H,6-9,12-13H2,1-5H3/b14-11+,15-10+
InChIKeySARLCVWGWUDVGN-QYFSLLALSA-N
MW354.44 g/mol
LogP3.35
Rot. Bonds11

About diethyl 2-[(2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienyl]propanedioate

diethyl 2-[(2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienyl]propanedioate (PubChem CID 15621808) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is diethyl 2-[(2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienyl]propanedioate
PubChem CID15621808
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Namediethyl 2-[(2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienyl]propanedioate
SMILESCCOC(=O)C(C/C(C)=C/CC/C(C)=C/COC(C)=O)C(=O)OCC
InChIInChI=1S/C19H30O6/c1-6-23-18(21)17(19(22)24-7-2)13-15(4)10-8-9-14(3)11-12-25-16(5)20/h10-11,17H,6-9,12-13H2,1-5H3/b14-11+,15-10+
InChIKeySARLCVWGWUDVGN-QYFSLLALSA-N
XLogP3.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Diethyl (E)-(3,7-dimethyl-2,6-octadienyl)malonate
CID 6436518
[3,7-Dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate
CID 74329007
[(2Z,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienyl] (2R)-2-methylbutanoate
CID 162970266
[(E,4S,5R,8R)-4,6,8-trimethyl-3-oxoundec-6-en-5-yl] propanoate
CID 163021824
Diethyl 2-(5-methyl-2-methylidenehex-4-enyl)propanedioate
CID 11334681
(3R,5E,10S,12E)-3,10-diacetyl-1,8-dioxacyclotetradeca-5,12-diene-2,9-dione
CID 12157073
trimethyl (E)-4-methylhex-3-ene-1,1,6-tricarboxylate
CID 12378524
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-methylpentanoate
CID 100943954
Diethyl farnesylmalonate
CID 54248194
Geranyl isoheptanoate
CID 5352487
Neryl 4-methylhexanoate
CID 171120681
diethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate
CID 12530185

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienyl]propanedioate?
The IUPAC name of diethyl 2-[(2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienyl]propanedioate (CID 15621808) is diethyl 2-[(2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienyl]propanedioate?
The canonical SMILES for diethyl 2-[(2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienyl]propanedioate is CCOC(=O)C(C/C(C)=C/CC/C(C)=C/COC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienyl]propanedioate?
The InChIKey is SARLCVWGWUDVGN-QYFSLLALSA-N. The full InChI is InChI=1S/C19H30O6/c1-6-23-18(21)17(19(22)24-7-2)13-15(4)10-8-9-14(3)11-12-25-16(5)20/h10-11,17H,6-9,12-13H2,1-5H3/b14-11+,15-10+.
What are the key properties of diethyl 2-[(2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienyl]propanedioate?
diethyl 2-[(2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienyl]propanedioate has a molecular weight of 354.44 g/mol, XLogP of 3.35, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienyl]propanedioate is sourced from PubChem (CID 15621808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).