methyl (2E)-2-[(5R)-5-ethynyl-2-methoxy-2,5-dimethyl-1,3-dioxolan-4-ylidene]acetate

C11H14O5 — CID 72707835

IUPACmethyl (2E)-2-[(5R)-5-ethynyl-2-methoxy-2,5-dimethyl-1,3-dioxolan-4-ylidene]acetate
SMILESC#C[C@@]1(C)OC(C)(OC)O/C1=C/C(=O)OC
InChIInChI=1S/C11H14O5/c1-6-10(2)8(7-9(12)13-4)15-11(3,14-5)16-10/h1,7H,2-5H3/b8-7+/t10-,11?/m1/s1
InChIKeyTWMPYZBVFXAVIQ-IQCDDQRWSA-N
MW226.23 g/mol
LogP0.80
Rot. Bonds2

About methyl (2E)-2-[(5R)-5-ethynyl-2-methoxy-2,5-dimethyl-1,3-dioxolan-4-ylidene]acetate

methyl (2E)-2-[(5R)-5-ethynyl-2-methoxy-2,5-dimethyl-1,3-dioxolan-4-ylidene]acetate (PubChem CID 72707835) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl (2E)-2-[(5R)-5-ethynyl-2-methoxy-2,5-dimethyl-1,3-dioxolan-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(5R)-5-ethynyl-2-methoxy-2,5-dimethyl-1,3-dioxolan-4-ylidene]acetate
PubChem CID72707835
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namemethyl (2E)-2-[(5R)-5-ethynyl-2-methoxy-2,5-dimethyl-1,3-dioxolan-4-ylidene]acetate
SMILESC#C[C@@]1(C)OC(C)(OC)O/C1=C/C(=O)OC
InChIInChI=1S/C11H14O5/c1-6-10(2)8(7-9(12)13-4)15-11(3,14-5)16-10/h1,7H,2-5H3/b8-7+/t10-,11?/m1/s1
InChIKeyTWMPYZBVFXAVIQ-IQCDDQRWSA-N
XLogP0.80
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2E)-2-[(5R)-5-ethynyl-2-methoxy-2,5-dimethyl-1,3-dioxolan-4-ylidene]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2E)-2-(2-acetyl-2-methoxy-5,5-dimethyl-1,3-dioxolan-4-ylidene)acetate
CID 11402276
methyl (2Z)-2-[(8R,9S,10R,13S,14S,17R)-2'-methoxy-2',13-dimethyl-3-oxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-1,3-dioxolane]-4'-ylidene]acetate
CID 139024280
methyl 2-(1-methyl-6-oxabicyclo[3.1.0]hexan-2-ylidene)acetate
CID 173368776
methyl (2E)-2-(3-methoxy-3-methyl-2-benzofuran-1-ylidene)acetate
CID 23248867
dimethyl (5Z)-5-(2-methoxy-2-oxoethylidene)-2,4-dithiophen-2-yl-1,3-dioxolane-2,4-dicarboxylate
CID 102273428
methyl (2Z)-2-[(4E)-4-(2-methoxy-2-oxoethylidene)oxolan-3-ylidene]acetate
CID 177429398
methyl 2-[(1S,5R)-5-methyl-2-oxabicyclo[3.2.0]heptan-7-ylidene]acetate
CID 154066157
methyl (2R,3R,5E)-3-ethyl-2-methoxy-5-(2-methoxy-2-oxoethylidene)-2-methyloxolane-3-carboxylate
CID 11482659
methyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10466192
methyl (2E,3aR,7aS)-7a-methoxy-2-(2-methoxy-2-oxoethylidene)-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate
CID 11437571
methyl (2Z)-2-(2-hydroperoxy-4-methyl-2,4-diphenyloxetan-3-ylidene)acetate
CID 11727127
methyl (2E)-2-(2,4,4-trimethylcyclopentylidene)acetate
CID 178191203

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(5R)-5-ethynyl-2-methoxy-2,5-dimethyl-1,3-dioxolan-4-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(5R)-5-ethynyl-2-methoxy-2,5-dimethyl-1,3-dioxolan-4-ylidene]acetate (CID 72707835) is methyl (2E)-2-[(5R)-5-ethynyl-2-methoxy-2,5-dimethyl-1,3-dioxolan-4-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(5R)-5-ethynyl-2-methoxy-2,5-dimethyl-1,3-dioxolan-4-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(5R)-5-ethynyl-2-methoxy-2,5-dimethyl-1,3-dioxolan-4-ylidene]acetate is C#C[C@@]1(C)OC(C)(OC)O/C1=C/C(=O)OC.
What is the InChIKey of methyl (2E)-2-[(5R)-5-ethynyl-2-methoxy-2,5-dimethyl-1,3-dioxolan-4-ylidene]acetate?
The InChIKey is TWMPYZBVFXAVIQ-IQCDDQRWSA-N. The full InChI is InChI=1S/C11H14O5/c1-6-10(2)8(7-9(12)13-4)15-11(3,14-5)16-10/h1,7H,2-5H3/b8-7+/t10-,11?/m1/s1.
What are the key properties of methyl (2E)-2-[(5R)-5-ethynyl-2-methoxy-2,5-dimethyl-1,3-dioxolan-4-ylidene]acetate?
methyl (2E)-2-[(5R)-5-ethynyl-2-methoxy-2,5-dimethyl-1,3-dioxolan-4-ylidene]acetate has a molecular weight of 226.23 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(5R)-5-ethynyl-2-methoxy-2,5-dimethyl-1,3-dioxolan-4-ylidene]acetate is sourced from PubChem (CID 72707835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).