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

C9H14O5 — CID 88701482

IUPAC[(E)-1-acetyloxy-4-hydroxy-3-methylbut-2-enyl] acetate
SMILESCC(=O)OC(/C=C(\C)CO)OC(C)=O
InChIInChI=1S/C9H14O5/c1-6(5-10)4-9(13-7(2)11)14-8(3)12/h4,9-10H,5H2,1-3H3/b6-4+
InChIKeyDZYKYRHDGPAQJC-GQCTYLIASA-N
MW202.21 g/mol
LogP0.38
Rot. Bonds4

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

[(E)-1-acetyloxy-4-hydroxy-3-methylbut-2-enyl] acetate (PubChem CID 88701482) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is [(E)-1-acetyloxy-4-hydroxy-3-methylbut-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-1-acetyloxy-4-hydroxy-3-methylbut-2-enyl] acetate
PubChem CID88701482
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name[(E)-1-acetyloxy-4-hydroxy-3-methylbut-2-enyl] acetate
SMILESCC(=O)OC(/C=C(\C)CO)OC(C)=O
InChIInChI=1S/C9H14O5/c1-6(5-10)4-9(13-7(2)11)14-8(3)12/h4,9-10H,5H2,1-3H3/b6-4+
InChIKeyDZYKYRHDGPAQJC-GQCTYLIASA-N
XLogP0.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hydroxy-3-methylbut-2-enyl] acetate?
The IUPAC name of [(E)-1-acetyloxy-4-hydroxy-3-methylbut-2-enyl] acetate (CID 88701482) is [(E)-1-acetyloxy-4-hydroxy-3-methylbut-2-enyl] acetate.
What is the SMILES notation for [(E)-1-acetyloxy-4-hydroxy-3-methylbut-2-enyl] acetate?
The canonical SMILES for [(E)-1-acetyloxy-4-hydroxy-3-methylbut-2-enyl] acetate is CC(=O)OC(/C=C(\C)CO)OC(C)=O.
What is the InChIKey of [(E)-1-acetyloxy-4-hydroxy-3-methylbut-2-enyl] acetate?
The InChIKey is DZYKYRHDGPAQJC-GQCTYLIASA-N. The full InChI is InChI=1S/C9H14O5/c1-6(5-10)4-9(13-7(2)11)14-8(3)12/h4,9-10H,5H2,1-3H3/b6-4+.
What are the key properties of [(E)-1-acetyloxy-4-hydroxy-3-methylbut-2-enyl] acetate?
[(E)-1-acetyloxy-4-hydroxy-3-methylbut-2-enyl] acetate has a molecular weight of 202.21 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-acetyloxy-4-hydroxy-3-methylbut-2-enyl] acetate is sourced from PubChem (CID 88701482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).