[(1E,3Z)-4-acetyloxy-3-methylbuta-1,3-dienyl] acetate

C9H12O4 — CID 15916858

IUPAC[(1E,3Z)-4-acetyloxy-3-methylbuta-1,3-dienyl] acetate
SMILESCC(=O)O/C=C(C)\C=C\OC(C)=O
InChIInChI=1S/C9H12O4/c1-7(6-13-9(3)11)4-5-12-8(2)10/h4-6H,1-3H3/b5-4+,7-6-
InChIKeyGJTMBEFCTBJFIH-DEQVHDEQSA-N
MW184.19 g/mol
LogP1.53
Rot. Bonds3

About [(1E,3Z)-4-acetyloxy-3-methylbuta-1,3-dienyl] acetate

[(1E,3Z)-4-acetyloxy-3-methylbuta-1,3-dienyl] acetate (PubChem CID 15916858) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is [(1E,3Z)-4-acetyloxy-3-methylbuta-1,3-dienyl] acetate.

Molecular Properties

Compound Name[(1E,3Z)-4-acetyloxy-3-methylbuta-1,3-dienyl] acetate
PubChem CID15916858
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name[(1E,3Z)-4-acetyloxy-3-methylbuta-1,3-dienyl] acetate
SMILESCC(=O)O/C=C(C)\C=C\OC(C)=O
InChIInChI=1S/C9H12O4/c1-7(6-13-9(3)11)4-5-12-8(2)10/h4-6H,1-3H3/b5-4+,7-6-
InChIKeyGJTMBEFCTBJFIH-DEQVHDEQSA-N
XLogP1.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1E,3Z)-4-acetyloxy-3-methylbuta-1,3-dienyl] acetate?
The IUPAC name of [(1E,3Z)-4-acetyloxy-3-methylbuta-1,3-dienyl] acetate (CID 15916858) is [(1E,3Z)-4-acetyloxy-3-methylbuta-1,3-dienyl] acetate.
What is the SMILES notation for [(1E,3Z)-4-acetyloxy-3-methylbuta-1,3-dienyl] acetate?
The canonical SMILES for [(1E,3Z)-4-acetyloxy-3-methylbuta-1,3-dienyl] acetate is CC(=O)O/C=C(C)\C=C\OC(C)=O.
What is the InChIKey of [(1E,3Z)-4-acetyloxy-3-methylbuta-1,3-dienyl] acetate?
The InChIKey is GJTMBEFCTBJFIH-DEQVHDEQSA-N. The full InChI is InChI=1S/C9H12O4/c1-7(6-13-9(3)11)4-5-12-8(2)10/h4-6H,1-3H3/b5-4+,7-6-.
What are the key properties of [(1E,3Z)-4-acetyloxy-3-methylbuta-1,3-dienyl] acetate?
[(1E,3Z)-4-acetyloxy-3-methylbuta-1,3-dienyl] acetate has a molecular weight of 184.19 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3Z)-4-acetyloxy-3-methylbuta-1,3-dienyl] acetate is sourced from PubChem (CID 15916858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).