ethyl (2E)-2-(3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate

C13H16O5 — CID 67891909

IUPACethyl (2E)-2-(3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate
SMILESCCOC(=O)/C(C1=CCCCO1)=C1\CCC(=O)O1
InChIInChI=1S/C13H16O5/c1-2-16-13(15)12(9-5-3-4-8-17-9)10-6-7-11(14)18-10/h5H,2-4,6-8H2,1H3/b12-10+
InChIKeyVHJWZGXQILVMEO-ZRDIBKRKSA-N
MW252.27 g/mol
LogP1.83
Rot. Bonds3

About ethyl (2E)-2-(3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate

ethyl (2E)-2-(3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate (PubChem CID 67891909) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is ethyl (2E)-2-(3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate
PubChem CID67891909
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Nameethyl (2E)-2-(3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate
SMILESCCOC(=O)/C(C1=CCCCO1)=C1\CCC(=O)O1
InChIInChI=1S/C13H16O5/c1-2-16-13(15)12(9-5-3-4-8-17-9)10-6-7-11(14)18-10/h5H,2-4,6-8H2,1H3/b12-10+
InChIKeyVHJWZGXQILVMEO-ZRDIBKRKSA-N
XLogP1.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate (CID 67891909) is ethyl (2E)-2-(3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate is CCOC(=O)/C(C1=CCCCO1)=C1\CCC(=O)O1.
What is the InChIKey of ethyl (2E)-2-(3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate?
The InChIKey is VHJWZGXQILVMEO-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H16O5/c1-2-16-13(15)12(9-5-3-4-8-17-9)10-6-7-11(14)18-10/h5H,2-4,6-8H2,1H3/b12-10+.
What are the key properties of ethyl (2E)-2-(3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate?
ethyl (2E)-2-(3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate has a molecular weight of 252.27 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate is sourced from PubChem (CID 67891909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).