methyl (2E)-2-(5-methyloxolan-2-ylidene)acetate

C8H12O3 — CID 5387115

IUPACmethyl (2E)-2-(5-methyloxolan-2-ylidene)acetate
SMILESCOC(=O)/C=C1\CCC(C)O1
InChIInChI=1S/C8H12O3/c1-6-3-4-7(11-6)5-8(9)10-2/h5-6H,3-4H2,1-2H3/b7-5+
InChIKeyOSKPHNFOIQIJSF-FNORWQNLSA-N
MW156.18 g/mol
LogP1.24
Rot. Bonds1

About methyl (2E)-2-(5-methyloxolan-2-ylidene)acetate

methyl (2E)-2-(5-methyloxolan-2-ylidene)acetate (PubChem CID 5387115) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl (2E)-2-(5-methyloxolan-2-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-(5-methyloxolan-2-ylidene)acetate
PubChem CID5387115
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl (2E)-2-(5-methyloxolan-2-ylidene)acetate
SMILESCOC(=O)/C=C1\CCC(C)O1
InChIInChI=1S/C8H12O3/c1-6-3-4-7(11-6)5-8(9)10-2/h5-6H,3-4H2,1-2H3/b7-5+
InChIKeyOSKPHNFOIQIJSF-FNORWQNLSA-N
XLogP1.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(5-methyloxolan-2-ylidene)acetate?
The IUPAC name of methyl (2E)-2-(5-methyloxolan-2-ylidene)acetate (CID 5387115) is methyl (2E)-2-(5-methyloxolan-2-ylidene)acetate.
What is the SMILES notation for methyl (2E)-2-(5-methyloxolan-2-ylidene)acetate?
The canonical SMILES for methyl (2E)-2-(5-methyloxolan-2-ylidene)acetate is COC(=O)/C=C1\CCC(C)O1.
What is the InChIKey of methyl (2E)-2-(5-methyloxolan-2-ylidene)acetate?
The InChIKey is OSKPHNFOIQIJSF-FNORWQNLSA-N. The full InChI is InChI=1S/C8H12O3/c1-6-3-4-7(11-6)5-8(9)10-2/h5-6H,3-4H2,1-2H3/b7-5+.
What are the key properties of methyl (2E)-2-(5-methyloxolan-2-ylidene)acetate?
methyl (2E)-2-(5-methyloxolan-2-ylidene)acetate has a molecular weight of 156.18 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(5-methyloxolan-2-ylidene)acetate is sourced from PubChem (CID 5387115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).