[(E)-4-chloro-1-methoxy-3-methylbut-2-enyl] acetate

C8H13ClO3 — CID 88810997

IUPAC[(E)-4-chloro-1-methoxy-3-methylbut-2-enyl] acetate
SMILESCOC(/C=C(\C)CCl)OC(C)=O
InChIInChI=1S/C8H13ClO3/c1-6(5-9)4-8(11-3)12-7(2)10/h4,8H,5H2,1-3H3/b6-4+
InChIKeyFXKKUTKZNOSZPU-GQCTYLIASA-N
MW192.64 g/mol
LogP1.71
Rot. Bonds4

About [(E)-4-chloro-1-methoxy-3-methylbut-2-enyl] acetate

[(E)-4-chloro-1-methoxy-3-methylbut-2-enyl] acetate (PubChem CID 88810997) has the molecular formula C8H13ClO3 and a molecular weight of 192.64 g/mol. Its IUPAC name is [(E)-4-chloro-1-methoxy-3-methylbut-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-4-chloro-1-methoxy-3-methylbut-2-enyl] acetate
PubChem CID88810997
Molecular FormulaC8H13ClO3
Molecular Weight192.64 g/mol
Exact Mass192.06
IUPAC Name[(E)-4-chloro-1-methoxy-3-methylbut-2-enyl] acetate
SMILESCOC(/C=C(\C)CCl)OC(C)=O
InChIInChI=1S/C8H13ClO3/c1-6(5-9)4-8(11-3)12-7(2)10/h4,8H,5H2,1-3H3/b6-4+
InChIKeyFXKKUTKZNOSZPU-GQCTYLIASA-N
XLogP1.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.64
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-1-acetyloxy-4-hydroxy-3-methylbut-2-enyl] acetate
CID 88701482
[(E)-1,4-dimethoxybut-2-enyl] acetate
CID 91828201
[(2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate
CID 132535606
[(2E)-1-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate
CID 15212203
(2E,4E,6E)-8-chloro-1,1-dimethoxy-3,7-dimethylocta-2,4,6-triene
CID 10878980
(E)-4,4-dimethoxy-2-methylbut-2-enoic acid
CID 87276147
(E)-1,5-dichloro-4-methylpent-3-en-2-one
CID 5367734
(E)-N-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]-4,4-dimethoxy-2-methylbut-2-en-1-amine
CID 11108516
[(2S)-1-chloro-3-oxopropan-2-yl] acetate
CID 87405340
5,5-dimethoxy-3-methylpent-3-en-2-one
CID 154128160
[(Z)-1-acetyloxybut-2-enyl] acetate
CID 5363431
1-chlorobut-3-en-2-yl acetate
CID 12671643

Frequently Asked Questions

What is the IUPAC name of [(E)-4-chloro-1-methoxy-3-methylbut-2-enyl] acetate?
The IUPAC name of [(E)-4-chloro-1-methoxy-3-methylbut-2-enyl] acetate (CID 88810997) is [(E)-4-chloro-1-methoxy-3-methylbut-2-enyl] acetate.
What is the SMILES notation for [(E)-4-chloro-1-methoxy-3-methylbut-2-enyl] acetate?
The canonical SMILES for [(E)-4-chloro-1-methoxy-3-methylbut-2-enyl] acetate is COC(/C=C(\C)CCl)OC(C)=O.
What is the InChIKey of [(E)-4-chloro-1-methoxy-3-methylbut-2-enyl] acetate?
The InChIKey is FXKKUTKZNOSZPU-GQCTYLIASA-N. The full InChI is InChI=1S/C8H13ClO3/c1-6(5-9)4-8(11-3)12-7(2)10/h4,8H,5H2,1-3H3/b6-4+.
What are the key properties of [(E)-4-chloro-1-methoxy-3-methylbut-2-enyl] acetate?
[(E)-4-chloro-1-methoxy-3-methylbut-2-enyl] acetate has a molecular weight of 192.64 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-chloro-1-methoxy-3-methylbut-2-enyl] acetate is sourced from PubChem (CID 88810997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).