methyl (2E)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetate

C11H16O4 — CID 12508702

IUPACmethyl (2E)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetate
SMILESCOC(=O)/C=C1/C(=O)OC(C)(C)C1(C)C
InChIInChI=1S/C11H16O4/c1-10(2)7(6-8(12)14-5)9(13)15-11(10,3)4/h6H,1-5H3/b7-6-
InChIKeyJLVBEGQDNMFXDX-SREVYHEPSA-N
MW212.24 g/mol
LogP1.45
Rot. Bonds1

About methyl (2E)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetate

methyl (2E)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetate (PubChem CID 12508702) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl (2E)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetate
PubChem CID12508702
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl (2E)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetate
SMILESCOC(=O)/C=C1/C(=O)OC(C)(C)C1(C)C
InChIInChI=1S/C11H16O4/c1-10(2)7(6-8(12)14-5)9(13)15-11(10,3)4/h6H,1-5H3/b7-6-
InChIKeyJLVBEGQDNMFXDX-SREVYHEPSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1Z)-1-[(3aR,7aR)-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate
CID 70687090
4,4,5,5-Tetramethyl-3-methylideneoxolan-2-one
CID 329277
2-(2,4-Ditert-butyl-5-oxofuran-2-yl)acetic acid
CID 12277334
methyl (2Z)-2-(4,5,5-trimethyl-2-oxooxolan-3-ylidene)acetate
CID 5970601
t-Butyl-1-oxaspiro(4,5) deca-6,9-diene-2,8-dione
CID 129853779
Di-t-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8-dione
CID 129854881
(S)-5-((S,Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-5-methylfuran-2(5H)-one
CID 139598355
ethyl (E)-3-((3aS,7aR)-3a-methyl-2-oxo-3,3a,4,5-tetrahydrobenzofuran-7a(2H)-yl)acrylate
CID 169408925
ethyl (E)-3-((3aS,7aR)-3a-ethyl-2-oxo-3,3a,4,5-tetrahydrobenzofuran-7a(2H)-yl)acrylate
CID 169408926
methyl (E)-3-((3aS,7aR)-3a-methyl-2-oxo-3,3a,4,5-tetrahydrobenzofuran-7a(2H)-yl)acrylate
CID 169408933
methyl (2Z)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetate
CID 5854061
9-tert-Butyl-1-oxaspiro[4.5]deca-6,9-dien-2,8-dione
CID 91752841

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetate?
The IUPAC name of methyl (2E)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetate (CID 12508702) is methyl (2E)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetate.
What is the SMILES notation for methyl (2E)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetate?
The canonical SMILES for methyl (2E)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetate is COC(=O)/C=C1/C(=O)OC(C)(C)C1(C)C.
What is the InChIKey of methyl (2E)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetate?
The InChIKey is JLVBEGQDNMFXDX-SREVYHEPSA-N. The full InChI is InChI=1S/C11H16O4/c1-10(2)7(6-8(12)14-5)9(13)15-11(10,3)4/h6H,1-5H3/b7-6-.
What are the key properties of methyl (2E)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetate?
methyl (2E)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetate has a molecular weight of 212.24 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetate is sourced from PubChem (CID 12508702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).