[(E)-1-acetyloxy-4,4-dimethoxy-3-methylbut-2-enyl] acetate

C11H18O6 — CID 14011543

IUPAC[(E)-1-acetyloxy-4,4-dimethoxy-3-methylbut-2-enyl] acetate
SMILESCOC(OC)/C(C)=C/C(OC(C)=O)OC(C)=O
InChIInChI=1S/C11H18O6/c1-7(11(14-4)15-5)6-10(16-8(2)12)17-9(3)13/h6,10-11H,1-5H3/b7-6+
InChIKeyHTODJIUTUKLNDV-VOTSOKGWSA-N
MW246.26 g/mol
LogP1.00
Rot. Bonds6

About [(E)-1-acetyloxy-4,4-dimethoxy-3-methylbut-2-enyl] acetate

[(E)-1-acetyloxy-4,4-dimethoxy-3-methylbut-2-enyl] acetate (PubChem CID 14011543) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is [(E)-1-acetyloxy-4,4-dimethoxy-3-methylbut-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-1-acetyloxy-4,4-dimethoxy-3-methylbut-2-enyl] acetate
PubChem CID14011543
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name[(E)-1-acetyloxy-4,4-dimethoxy-3-methylbut-2-enyl] acetate
SMILESCOC(OC)/C(C)=C/C(OC(C)=O)OC(C)=O
InChIInChI=1S/C11H18O6/c1-7(11(14-4)15-5)6-10(16-8(2)12)17-9(3)13/h6,10-11H,1-5H3/b7-6+
InChIKeyHTODJIUTUKLNDV-VOTSOKGWSA-N
XLogP1.00
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-acetyloxy-4,4-dimethoxy-3-methylbut-2-enyl] acetate?
The IUPAC name of [(E)-1-acetyloxy-4,4-dimethoxy-3-methylbut-2-enyl] acetate (CID 14011543) is [(E)-1-acetyloxy-4,4-dimethoxy-3-methylbut-2-enyl] acetate.
What is the SMILES notation for [(E)-1-acetyloxy-4,4-dimethoxy-3-methylbut-2-enyl] acetate?
The canonical SMILES for [(E)-1-acetyloxy-4,4-dimethoxy-3-methylbut-2-enyl] acetate is COC(OC)/C(C)=C/C(OC(C)=O)OC(C)=O.
What is the InChIKey of [(E)-1-acetyloxy-4,4-dimethoxy-3-methylbut-2-enyl] acetate?
The InChIKey is HTODJIUTUKLNDV-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H18O6/c1-7(11(14-4)15-5)6-10(16-8(2)12)17-9(3)13/h6,10-11H,1-5H3/b7-6+.
What are the key properties of [(E)-1-acetyloxy-4,4-dimethoxy-3-methylbut-2-enyl] acetate?
[(E)-1-acetyloxy-4,4-dimethoxy-3-methylbut-2-enyl] acetate has a molecular weight of 246.26 g/mol, XLogP of 1.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-acetyloxy-4,4-dimethoxy-3-methylbut-2-enyl] acetate is sourced from PubChem (CID 14011543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).