4-(2,3-dimethylbut-2-enyl)-5-methoxyoxolan-2-one

C11H18O3 — CID 534670

IUPAC4-(2,3-dimethylbut-2-enyl)-5-methoxyoxolan-2-one
SMILESCOC1OC(=O)CC1CC(C)=C(C)C
InChIInChI=1S/C11H18O3/c1-7(2)8(3)5-9-6-10(12)14-11(9)13-4/h9,11H,5-6H2,1-4H3
InChIKeyLGSHCFJZAMQQIF-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.27
Rot. Bonds3

About 4-(2,3-dimethylbut-2-enyl)-5-methoxyoxolan-2-one

4-(2,3-dimethylbut-2-enyl)-5-methoxyoxolan-2-one (PubChem CID 534670) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 4-(2,3-dimethylbut-2-enyl)-5-methoxyoxolan-2-one.

Molecular Properties

Compound Name4-(2,3-dimethylbut-2-enyl)-5-methoxyoxolan-2-one
PubChem CID534670
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name4-(2,3-dimethylbut-2-enyl)-5-methoxyoxolan-2-one
SMILESCOC1OC(=O)CC1CC(C)=C(C)C
InChIInChI=1S/C11H18O3/c1-7(2)8(3)5-9-6-10(12)14-11(9)13-4/h9,11H,5-6H2,1-4H3
InChIKeyLGSHCFJZAMQQIF-UHFFFAOYSA-N
XLogP2.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2(3H)-Furanone, 4,5-dihydro-3-methoxy-4-(2-methyl-1-propen-3-yl)-, trans-
CID 534883
2(3H)-Furanone, 4,5-dihydro-5-methoxy-4-(2-methyl-3-methylene-1-buten-4-yl)-
CID 535145
2(3H)-Furanone, 4,5-dihydro-4-(2,3-dimethyl-2-buten-4-yl)-
CID 544000
3-Oxabicyclo[3.3.0]oct-6-en-2-one, 4-methoxy-7-methyl-, trans-
CID 556725
3-Oxabicyclo[3.3.0]octan-2-one, 7-isopropylidene-4-methoxy-, trans-
CID 564659
3-Oxabicyclo[3.3.0]oct-7-en-2-one, 4-methoxy-7-methyl-, trans-
CID 573006
Ethyl 3-(1-methoxyethoxymethyl)-4-methylidenehexanoate
CID 20490677
Ethyl 3-[ethoxy(methoxy)methyl]-4-methylidenehexanoate
CID 54021258
(3R,3aR,7aS)-3-methoxy-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 10932369
(1S,5S,6S)-6-tert-butyl-1-methoxy-9-methyl-2-oxaspiro[4.4]non-8-en-3-one
CID 101769290

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylbut-2-enyl)-5-methoxyoxolan-2-one?
The IUPAC name of 4-(2,3-dimethylbut-2-enyl)-5-methoxyoxolan-2-one (CID 534670) is 4-(2,3-dimethylbut-2-enyl)-5-methoxyoxolan-2-one.
What is the SMILES notation for 4-(2,3-dimethylbut-2-enyl)-5-methoxyoxolan-2-one?
The canonical SMILES for 4-(2,3-dimethylbut-2-enyl)-5-methoxyoxolan-2-one is COC1OC(=O)CC1CC(C)=C(C)C.
What is the InChIKey of 4-(2,3-dimethylbut-2-enyl)-5-methoxyoxolan-2-one?
The InChIKey is LGSHCFJZAMQQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-7(2)8(3)5-9-6-10(12)14-11(9)13-4/h9,11H,5-6H2,1-4H3.
What are the key properties of 4-(2,3-dimethylbut-2-enyl)-5-methoxyoxolan-2-one?
4-(2,3-dimethylbut-2-enyl)-5-methoxyoxolan-2-one has a molecular weight of 198.26 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylbut-2-enyl)-5-methoxyoxolan-2-one is sourced from PubChem (CID 534670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).