methyl 3-[(3S)-4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl]propanoate

C11H16O4 — CID 101237574

IUPACmethyl 3-[(3S)-4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl]propanoate
SMILESC=C1OC(=O)[C@@H](CCC(=O)OC)C1(C)C
InChIInChI=1S/C11H16O4/c1-7-11(2,3)8(10(13)15-7)5-6-9(12)14-4/h8H,1,5-6H2,2-4H3/t8-/m1/s1
InChIKeyZGUCZVJRTIHDQC-MRVPVSSYSA-N
MW212.24 g/mol
LogP1.65
Rot. Bonds3

About methyl 3-[(3S)-4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl]propanoate

methyl 3-[(3S)-4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl]propanoate (PubChem CID 101237574) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl 3-[(3S)-4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3S)-4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl]propanoate
PubChem CID101237574
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl 3-[(3S)-4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl]propanoate
SMILESC=C1OC(=O)[C@@H](CCC(=O)OC)C1(C)C
InChIInChI=1S/C11H16O4/c1-7-11(2,3)8(10(13)15-7)5-6-9(12)14-4/h8H,1,5-6H2,2-4H3/t8-/m1/s1
InChIKeyZGUCZVJRTIHDQC-MRVPVSSYSA-N
XLogP1.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl)propanal
CID 86217735
methyl 3-[(1R,2S,5R)-3,3-dimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]propanoate
CID 134897004
methyl 3-(3,3-dimethyl-6-oxooxan-2-yl)propanoate
CID 15883124
methyl 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 25265902
methyl 3-[(1S,5R)-3,3-dimethyl-2,4-dioxo-5-tridecylcyclopentyl]propanoate
CID 150847005
methyl 3-[2-(dimethylaminomethylidene)-3-oxocyclopropyl]propanoate
CID 91431793
methyl 2-(3-ethenylidene-2,2-dimethylcyclopropyl)acetate
CID 15370782
methyl 3-(2-oxo-1,3-dihydroindol-3-yl)propanoate
CID 14903583
methyl 5-(4,4-dimethyl-2,6-dioxocyclohexyl)-5-oxopentanoate
CID 6431773
methyl 11-(4-methylidene-5-oxooxolan-2-yl)undecanoate
CID 11150628
methyl 3-[(1R,2R,3S,6R,7S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]propanoate
CID 12706792
methyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 129184793

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S)-4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl]propanoate?
The IUPAC name of methyl 3-[(3S)-4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl]propanoate (CID 101237574) is methyl 3-[(3S)-4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(3S)-4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl]propanoate?
The canonical SMILES for methyl 3-[(3S)-4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl]propanoate is C=C1OC(=O)[C@@H](CCC(=O)OC)C1(C)C.
What is the InChIKey of methyl 3-[(3S)-4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl]propanoate?
The InChIKey is ZGUCZVJRTIHDQC-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H16O4/c1-7-11(2,3)8(10(13)15-7)5-6-9(12)14-4/h8H,1,5-6H2,2-4H3/t8-/m1/s1.
What are the key properties of methyl 3-[(3S)-4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl]propanoate?
methyl 3-[(3S)-4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl]propanoate has a molecular weight of 212.24 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S)-4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl]propanoate is sourced from PubChem (CID 101237574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).