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

C8H12O3 — CID 88823563

IUPAC[(1E,3E)-4-methoxy-3-methylbuta-1,3-dienyl] acetate
SMILESCO/C=C(C)/C=C/OC(C)=O
InChIInChI=1S/C8H12O3/c1-7(6-10-3)4-5-11-8(2)9/h4-6H,1-3H3/b5-4+,7-6+
InChIKeyFGBOJQREMQPKLC-YTXTXJHMSA-N
MW156.18 g/mol
LogP1.61
Rot. Bonds3

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

[(1E,3E)-4-methoxy-3-methylbuta-1,3-dienyl] acetate (PubChem CID 88823563) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is [(1E,3E)-4-methoxy-3-methylbuta-1,3-dienyl] acetate.

Molecular Properties

Compound Name[(1E,3E)-4-methoxy-3-methylbuta-1,3-dienyl] acetate
PubChem CID88823563
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name[(1E,3E)-4-methoxy-3-methylbuta-1,3-dienyl] acetate
SMILESCO/C=C(C)/C=C/OC(C)=O
InChIInChI=1S/C8H12O3/c1-7(6-10-3)4-5-11-8(2)9/h4-6H,1-3H3/b5-4+,7-6+
InChIKeyFGBOJQREMQPKLC-YTXTXJHMSA-N
XLogP1.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1E,3Z)-4-acetyloxy-3-methylbuta-1,3-dienyl] acetate
CID 15916858
3,7-dimethylocta-1,3,6-trienyl acetate
CID 3018518
3,7-dimethylocta-1,3,5,7-tetraenyl acetate
CID 155908356
(1E,3E)-4-methoxy-1-[(1Z,3E)-4-methoxy-2-methylbuta-1,3-dienoxy]-2-methylbuta-1,3-diene
CID 101010584
[(E)-prop-1-enyl] acetate
CID 637917
methoxysilane;prop-1-enyl acetate
CID 174837390
5-acetyloxy-3-chloropenta-2,4-dienoic acid
CID 175397469
[(E)-1-methoxyprop-1-en-2-yl] acetate
CID 15038734
ethenyl acetate;methoxyethene
CID 18921270
3-oxobut-1-enyl 2-oxopropanoate
CID 166771379
2-chloroethenyl acetate;ethene
CID 175726418
(E)-prop-1-en-1-ol;[(E)-prop-1-enyl] acetate
CID 176895749

Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-4-methoxy-3-methylbuta-1,3-dienyl] acetate?
The IUPAC name of [(1E,3E)-4-methoxy-3-methylbuta-1,3-dienyl] acetate (CID 88823563) is [(1E,3E)-4-methoxy-3-methylbuta-1,3-dienyl] acetate.
What is the SMILES notation for [(1E,3E)-4-methoxy-3-methylbuta-1,3-dienyl] acetate?
The canonical SMILES for [(1E,3E)-4-methoxy-3-methylbuta-1,3-dienyl] acetate is CO/C=C(C)/C=C/OC(C)=O.
What is the InChIKey of [(1E,3E)-4-methoxy-3-methylbuta-1,3-dienyl] acetate?
The InChIKey is FGBOJQREMQPKLC-YTXTXJHMSA-N. The full InChI is InChI=1S/C8H12O3/c1-7(6-10-3)4-5-11-8(2)9/h4-6H,1-3H3/b5-4+,7-6+.
What are the key properties of [(1E,3E)-4-methoxy-3-methylbuta-1,3-dienyl] acetate?
[(1E,3E)-4-methoxy-3-methylbuta-1,3-dienyl] acetate has a molecular weight of 156.18 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-4-methoxy-3-methylbuta-1,3-dienyl] acetate is sourced from PubChem (CID 88823563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).