ethyl (2E)-2-[(5R)-5-(butoxymethyl)oxolan-2-ylidene]acetate

C13H22O4 — CID 101170358

IUPACethyl (2E)-2-[(5R)-5-(butoxymethyl)oxolan-2-ylidene]acetate
SMILESCCCCOC[C@H]1CC/C(=C\C(=O)OCC)O1
InChIInChI=1S/C13H22O4/c1-3-5-8-15-10-12-7-6-11(17-12)9-13(14)16-4-2/h9,12H,3-8,10H2,1-2H3/b11-9+/t12-/m1/s1
InChIKeySTQWOAPEVBDTIJ-LMMOQWNQSA-N
MW242.31 g/mol
LogP2.43
Rot. Bonds7

About ethyl (2E)-2-[(5R)-5-(butoxymethyl)oxolan-2-ylidene]acetate

ethyl (2E)-2-[(5R)-5-(butoxymethyl)oxolan-2-ylidene]acetate (PubChem CID 101170358) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is ethyl (2E)-2-[(5R)-5-(butoxymethyl)oxolan-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(5R)-5-(butoxymethyl)oxolan-2-ylidene]acetate
PubChem CID101170358
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nameethyl (2E)-2-[(5R)-5-(butoxymethyl)oxolan-2-ylidene]acetate
SMILESCCCCOC[C@H]1CC/C(=C\C(=O)OCC)O1
InChIInChI=1S/C13H22O4/c1-3-5-8-15-10-12-7-6-11(17-12)9-13(14)16-4-2/h9,12H,3-8,10H2,1-2H3/b11-9+/t12-/m1/s1
InChIKeySTQWOAPEVBDTIJ-LMMOQWNQSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate
CID 11140993
ethyl (2E)-2-[(5R)-5-[(1R)-1-bromoethyl]oxolan-2-ylidene]acetate
CID 101170361
ethyl (2E)-2-(5-phenyloxolan-2-ylidene)acetate
CID 117046633
butyl 3-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166549793
ethyl N-[5-(dodecoxymethyl)-1,3-oxathiolan-2-ylidene]carbamate
CID 154389092
methyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate
CID 11161842
ethyl 2-(3-methyloxiran-2-ylidene)acetate
CID 141372783
butyl (2E)-2-[(8E)-8-(2-butoxy-2-oxoethylidene)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octan-7-ylidene]acetate
CID 23257088
5-(butoxymethyl)-1,3-oxathiolan-2-one
CID 14772134
CID 166063430
CID 166063430
ethyl 2-(butoxymethyl)-2,5-dihydrofuran-3-carboxylate
CID 130400095
ethyl 2-(oxolan-3-ylidene)acetate
CID 123997047

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(5R)-5-(butoxymethyl)oxolan-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(5R)-5-(butoxymethyl)oxolan-2-ylidene]acetate (CID 101170358) is ethyl (2E)-2-[(5R)-5-(butoxymethyl)oxolan-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(5R)-5-(butoxymethyl)oxolan-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(5R)-5-(butoxymethyl)oxolan-2-ylidene]acetate is CCCCOC[C@H]1CC/C(=C\C(=O)OCC)O1.
What is the InChIKey of ethyl (2E)-2-[(5R)-5-(butoxymethyl)oxolan-2-ylidene]acetate?
The InChIKey is STQWOAPEVBDTIJ-LMMOQWNQSA-N. The full InChI is InChI=1S/C13H22O4/c1-3-5-8-15-10-12-7-6-11(17-12)9-13(14)16-4-2/h9,12H,3-8,10H2,1-2H3/b11-9+/t12-/m1/s1.
What are the key properties of ethyl (2E)-2-[(5R)-5-(butoxymethyl)oxolan-2-ylidene]acetate?
ethyl (2E)-2-[(5R)-5-(butoxymethyl)oxolan-2-ylidene]acetate has a molecular weight of 242.31 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(5R)-5-(butoxymethyl)oxolan-2-ylidene]acetate is sourced from PubChem (CID 101170358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).