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

C13H16O5 — CID 67891918

IUPACmethyl (2E)-2-(2-methyl-3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate
SMILESCOC(=O)/C(C1=CCCC(C)O1)=C1\CCC(=O)O1
InChIInChI=1S/C13H16O5/c1-8-4-3-5-9(17-8)12(13(15)16-2)10-6-7-11(14)18-10/h5,8H,3-4,6-7H2,1-2H3/b12-10+
InChIKeyCHMRQVWMPPSWIN-ZRDIBKRKSA-N
MW252.27 g/mol
LogP1.83
Rot. Bonds2

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

methyl (2E)-2-(2-methyl-3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate (PubChem CID 67891918) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl (2E)-2-(2-methyl-3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-(2-methyl-3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate
PubChem CID67891918
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namemethyl (2E)-2-(2-methyl-3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate
SMILESCOC(=O)/C(C1=CCCC(C)O1)=C1\CCC(=O)O1
InChIInChI=1S/C13H16O5/c1-8-4-3-5-9(17-8)12(13(15)16-2)10-6-7-11(14)18-10/h5,8H,3-4,6-7H2,1-2H3/b12-10+
InChIKeyCHMRQVWMPPSWIN-ZRDIBKRKSA-N
XLogP1.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
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 methyl (2E)-2-(2-methyl-3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate?
The IUPAC name of methyl (2E)-2-(2-methyl-3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate (CID 67891918) is methyl (2E)-2-(2-methyl-3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate.
What is the SMILES notation for methyl (2E)-2-(2-methyl-3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate?
The canonical SMILES for methyl (2E)-2-(2-methyl-3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate is COC(=O)/C(C1=CCCC(C)O1)=C1\CCC(=O)O1.
What is the InChIKey of methyl (2E)-2-(2-methyl-3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate?
The InChIKey is CHMRQVWMPPSWIN-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H16O5/c1-8-4-3-5-9(17-8)12(13(15)16-2)10-6-7-11(14)18-10/h5,8H,3-4,6-7H2,1-2H3/b12-10+.
What are the key properties of methyl (2E)-2-(2-methyl-3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate?
methyl (2E)-2-(2-methyl-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, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(2-methyl-3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate is sourced from PubChem (CID 67891918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).