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

C14H18O5 — CID 67891915

IUPACethyl (2E)-2-(2-methyl-3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate
SMILESCCOC(=O)/C(C1=CCCC(C)O1)=C1\CCC(=O)O1
InChIInChI=1S/C14H18O5/c1-3-17-14(16)13(11-7-8-12(15)19-11)10-6-4-5-9(2)18-10/h6,9H,3-5,7-8H2,1-2H3/b13-11+
InChIKeyPTUXBHVCWHOZCQ-ACCUITESSA-N
MW266.29 g/mol
LogP2.22
Rot. Bonds3

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

ethyl (2E)-2-(2-methyl-3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate (PubChem CID 67891915) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is ethyl (2E)-2-(2-methyl-3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(2-methyl-3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate
PubChem CID67891915
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Nameethyl (2E)-2-(2-methyl-3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate
SMILESCCOC(=O)/C(C1=CCCC(C)O1)=C1\CCC(=O)O1
InChIInChI=1S/C14H18O5/c1-3-17-14(16)13(11-7-8-12(15)19-11)10-6-4-5-9(2)18-10/h6,9H,3-5,7-8H2,1-2H3/b13-11+
InChIKeyPTUXBHVCWHOZCQ-ACCUITESSA-N
XLogP2.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.22
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-(2-methyl-3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(2-methyl-3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate (CID 67891915) is ethyl (2E)-2-(2-methyl-3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(2-methyl-3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(2-methyl-3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate is CCOC(=O)/C(C1=CCCC(C)O1)=C1\CCC(=O)O1.
What is the InChIKey of ethyl (2E)-2-(2-methyl-3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate?
The InChIKey is PTUXBHVCWHOZCQ-ACCUITESSA-N. The full InChI is InChI=1S/C14H18O5/c1-3-17-14(16)13(11-7-8-12(15)19-11)10-6-4-5-9(2)18-10/h6,9H,3-5,7-8H2,1-2H3/b13-11+.
What are the key properties of ethyl (2E)-2-(2-methyl-3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate?
ethyl (2E)-2-(2-methyl-3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate has a molecular weight of 266.29 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(2-methyl-3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate is sourced from PubChem (CID 67891915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).