[(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] acetate

C12H20O4 — CID 10353730

IUPAC[(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] acetate
SMILESCC(=O)OC/C(C)=C/COC1CCCCO1
InChIInChI=1S/C12H20O4/c1-10(9-16-11(2)13)6-8-15-12-5-3-4-7-14-12/h6,12H,3-5,7-9H2,1-2H3/b10-6+
InChIKeyMYJBIHKRZVAYRF-UXBLZVDNSA-N
MW228.29 g/mol
LogP2.04
Rot. Bonds5

About [(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] acetate

[(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] acetate (PubChem CID 10353730) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is [(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] acetate
PubChem CID10353730
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name[(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] acetate
SMILESCC(=O)OC/C(C)=C/COC1CCCCO1
InChIInChI=1S/C12H20O4/c1-10(9-16-11(2)13)6-8-15-12-5-3-4-7-14-12/h6,12H,3-5,7-9H2,1-2H3/b10-6+
InChIKeyMYJBIHKRZVAYRF-UXBLZVDNSA-N
XLogP2.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-4-(oxan-2-yloxy)-3-tributylstannylbut-2-enoate
CID 11081459
methyl (2E,4E)-2-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
CID 134902146
2-[(E)-2-methylbut-2-enoxy]tetrahydropyran
CID 12623536
2-(Oxan-2-yloxy)ethyl 2-methylprop-2-enoate
CID 19738332
2-Butenoic acid, 4-(tetrahydro-2H-pyran-2-yloxy)-, methyl ester
CID 5367955
ethyl (E)-3-methyl-4-(oxan-2-yloxy)but-2-enoate
CID 11107104
[(E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-enyl] acetate
CID 11831179
2-[(Z)-2-methylbut-2-enoxy]oxane
CID 12623535
ethyl [(Z)-4-(oxan-2-yloxy)but-2-enyl] carbonate
CID 134859271
methyl (2E,4Z)-2-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
CID 134993482
3-Methylbut-2-enoic acid, tetrahydropyran-2-yl ester
CID 559131
Methyl (2Z)-4-(tetrahydro-2H-pyran-2-yloxy)-2-butenoate
CID 5369208

Frequently Asked Questions

What is the IUPAC name of [(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] acetate?
The IUPAC name of [(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] acetate (CID 10353730) is [(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] acetate.
What is the SMILES notation for [(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] acetate?
The canonical SMILES for [(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] acetate is CC(=O)OC/C(C)=C/COC1CCCCO1.
What is the InChIKey of [(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] acetate?
The InChIKey is MYJBIHKRZVAYRF-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H20O4/c1-10(9-16-11(2)13)6-8-15-12-5-3-4-7-14-12/h6,12H,3-5,7-9H2,1-2H3/b10-6+.
What are the key properties of [(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] acetate?
[(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] acetate has a molecular weight of 228.29 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-methyl-4-(oxan-2-yloxy)but-2-enyl] acetate is sourced from PubChem (CID 10353730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).