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

C12H14O5 — CID 67891911

IUPACmethyl (2E)-2-(3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate
SMILESCOC(=O)/C(C1=CCCCO1)=C1\CCC(=O)O1
InChIInChI=1S/C12H14O5/c1-15-12(14)11(8-4-2-3-7-16-8)9-5-6-10(13)17-9/h4H,2-3,5-7H2,1H3/b11-9+
InChIKeyNDZOTDZDSHKDOW-PKNBQFBNSA-N
MW238.24 g/mol
LogP1.44
Rot. Bonds2

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

methyl (2E)-2-(3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate (PubChem CID 67891911) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl (2E)-2-(3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-(3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate
PubChem CID67891911
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namemethyl (2E)-2-(3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate
SMILESCOC(=O)/C(C1=CCCCO1)=C1\CCC(=O)O1
InChIInChI=1S/C12H14O5/c1-15-12(14)11(8-4-2-3-7-16-8)9-5-6-10(13)17-9/h4H,2-3,5-7H2,1H3/b11-9+
InChIKeyNDZOTDZDSHKDOW-PKNBQFBNSA-N
XLogP1.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.44
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-(3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate?
The IUPAC name of methyl (2E)-2-(3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate (CID 67891911) is methyl (2E)-2-(3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate.
What is the SMILES notation for methyl (2E)-2-(3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate?
The canonical SMILES for methyl (2E)-2-(3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate is COC(=O)/C(C1=CCCCO1)=C1\CCC(=O)O1.
What is the InChIKey of methyl (2E)-2-(3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate?
The InChIKey is NDZOTDZDSHKDOW-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H14O5/c1-15-12(14)11(8-4-2-3-7-16-8)9-5-6-10(13)17-9/h4H,2-3,5-7H2,1H3/b11-9+.
What are the key properties of methyl (2E)-2-(3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate?
methyl (2E)-2-(3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate has a molecular weight of 238.24 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(3,4-dihydro-2H-pyran-6-yl)-2-(5-oxooxolan-2-ylidene)acetate is sourced from PubChem (CID 67891911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).