[2-acetyl-2-(methoxymethyl)-3-methylbut-3-enyl] acetate

C11H18O4 — CID 90883865

IUPAC[2-acetyl-2-(methoxymethyl)-3-methylbut-3-enyl] acetate
SMILESC=C(C)C(COC)(COC(C)=O)C(C)=O
InChIInChI=1S/C11H18O4/c1-8(2)11(6-14-5,9(3)12)7-15-10(4)13/h1,6-7H2,2-5H3
InChIKeyDJIYMHGVZTUYPH-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.35
Rot. Bonds6

About [2-acetyl-2-(methoxymethyl)-3-methylbut-3-enyl] acetate

[2-acetyl-2-(methoxymethyl)-3-methylbut-3-enyl] acetate (PubChem CID 90883865) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is [2-acetyl-2-(methoxymethyl)-3-methylbut-3-enyl] acetate.

Molecular Properties

Compound Name[2-acetyl-2-(methoxymethyl)-3-methylbut-3-enyl] acetate
PubChem CID90883865
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name[2-acetyl-2-(methoxymethyl)-3-methylbut-3-enyl] acetate
SMILESC=C(C)C(COC)(COC(C)=O)C(C)=O
InChIInChI=1S/C11H18O4/c1-8(2)11(6-14-5,9(3)12)7-15-10(4)13/h1,6-7H2,2-5H3
InChIKeyDJIYMHGVZTUYPH-UHFFFAOYSA-N
XLogP1.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.35
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

Diethyl diallylmalonate
CID 76664
Ethyl 2-acetyl-2-allylpent-4-ene-1-oate
CID 77045
4-Pentenoic acid, 2-acetyl-2-methyl-, ethyl ester
CID 10910217
Diethyl bis(2,3-butadienyl)malonate
CID 11414389
Diethyl 2-isopropenyl-2-methylmalonate
CID 12609580
Diethyl 2-propan-2-yl-2-prop-1-en-2-ylpropanedioate
CID 278431
2-Allyl-2-ethylmalonic acid diethyl ester
CID 297236
Ethyl (2R)-2-acetyl-2-methylpent-4-enoate
CID 13267393
Diethyl 2-ethyl-2-(3-methylpenta-1,2-dienyl)propanedioate
CID 134977367
Diethyl 2-buta-1,3-dien-2-yl-2-ethylpropanedioate
CID 162413882
Ethyl 2-acetyl-2-ethyl-3-methylidenepent-4-enoate
CID 162413995
Diethyl 2-ethyl-2-prop-1-en-2-ylpropanedioate
CID 348772

Frequently Asked Questions

What is the IUPAC name of [2-acetyl-2-(methoxymethyl)-3-methylbut-3-enyl] acetate?
The IUPAC name of [2-acetyl-2-(methoxymethyl)-3-methylbut-3-enyl] acetate (CID 90883865) is [2-acetyl-2-(methoxymethyl)-3-methylbut-3-enyl] acetate.
What is the SMILES notation for [2-acetyl-2-(methoxymethyl)-3-methylbut-3-enyl] acetate?
The canonical SMILES for [2-acetyl-2-(methoxymethyl)-3-methylbut-3-enyl] acetate is C=C(C)C(COC)(COC(C)=O)C(C)=O.
What is the InChIKey of [2-acetyl-2-(methoxymethyl)-3-methylbut-3-enyl] acetate?
The InChIKey is DJIYMHGVZTUYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-8(2)11(6-14-5,9(3)12)7-15-10(4)13/h1,6-7H2,2-5H3.
What are the key properties of [2-acetyl-2-(methoxymethyl)-3-methylbut-3-enyl] acetate?
[2-acetyl-2-(methoxymethyl)-3-methylbut-3-enyl] acetate has a molecular weight of 214.26 g/mol, XLogP of 1.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyl-2-(methoxymethyl)-3-methylbut-3-enyl] acetate is sourced from PubChem (CID 90883865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).