(4-methyl-2-oxooxolan-3-yl) 6-methoxy-4-methylidenehexa-2,5-dienoate

C13H16O5 — CID 123219782

IUPAC(4-methyl-2-oxooxolan-3-yl) 6-methoxy-4-methylidenehexa-2,5-dienoate
SMILESC=C(C=COC)C=CC(=O)OC1C(=O)OCC1C
InChIInChI=1S/C13H16O5/c1-9(6-7-16-3)4-5-11(14)18-12-10(2)8-17-13(12)15/h4-7,10,12H,1,8H2,2-3H3
InChIKeyOLPICCWFZGZQEF-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.36
Rot. Bonds5

About (4-methyl-2-oxooxolan-3-yl) 6-methoxy-4-methylidenehexa-2,5-dienoate

(4-methyl-2-oxooxolan-3-yl) 6-methoxy-4-methylidenehexa-2,5-dienoate (PubChem CID 123219782) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (4-methyl-2-oxooxolan-3-yl) 6-methoxy-4-methylidenehexa-2,5-dienoate.

Molecular Properties

Compound Name(4-methyl-2-oxooxolan-3-yl) 6-methoxy-4-methylidenehexa-2,5-dienoate
PubChem CID123219782
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(4-methyl-2-oxooxolan-3-yl) 6-methoxy-4-methylidenehexa-2,5-dienoate
SMILESC=C(C=COC)C=CC(=O)OC1C(=O)OCC1C
InChIInChI=1S/C13H16O5/c1-9(6-7-16-3)4-5-11(14)18-12-10(2)8-17-13(12)15/h4-7,10,12H,1,8H2,2-3H3
InChIKeyOLPICCWFZGZQEF-UHFFFAOYSA-N
XLogP1.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (2Z)-2-acetyloxy-2-(4-ethenyl-2-oxooxolan-3-ylidene)acetate
CID 135056854
(4-acetyloxy-5-oxooxolan-3-yl)methyl (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate
CID 10621604
(2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-(2-methylprop-2-enoyloxy)butanoate
CID 121308444
(2,3-dimethyl-5-oxo-2H-furan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate
CID 121308450
ethyl (4R)-4-[(2S)-2-formyl-2,3-dihydrofuran-5-yl]cyclohexa-1,5-diene-1-carboxylate
CID 122535952
(4-Methyl-2-oxooxolan-3-yl) 4-methylidenehexa-2,5-dienoate
CID 123354191
1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-3-[(E)-4-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate
CID 140723107
ethyl (2E,4E,6Z)-2,6-dimethyl-5-(oxolan-3-yloxy)octa-2,4,6-trienoate
CID 142266326
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-methylcyclohexa-1,4-diene-1-carboxylate
CID 144509449
(3-methyl-2-oxooxolan-3-yl) (E)-2,2-dimethyl-4-prop-2-enoyloxypent-3-enoate
CID 173382581
(4,4-dimethyl-2-oxooxolan-3-yl) (E)-2-methyl-4-prop-2-enoyloxyhex-3-enoate
CID 173468054
(4-methyl-2-oxooxolan-3-yl) (E)-2-methyl-4-(2-methylprop-2-enoyloxy)pent-3-enoate
CID 173471950

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxooxolan-3-yl) 6-methoxy-4-methylidenehexa-2,5-dienoate?
The IUPAC name of (4-methyl-2-oxooxolan-3-yl) 6-methoxy-4-methylidenehexa-2,5-dienoate (CID 123219782) is (4-methyl-2-oxooxolan-3-yl) 6-methoxy-4-methylidenehexa-2,5-dienoate.
What is the SMILES notation for (4-methyl-2-oxooxolan-3-yl) 6-methoxy-4-methylidenehexa-2,5-dienoate?
The canonical SMILES for (4-methyl-2-oxooxolan-3-yl) 6-methoxy-4-methylidenehexa-2,5-dienoate is C=C(C=COC)C=CC(=O)OC1C(=O)OCC1C.
What is the InChIKey of (4-methyl-2-oxooxolan-3-yl) 6-methoxy-4-methylidenehexa-2,5-dienoate?
The InChIKey is OLPICCWFZGZQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-9(6-7-16-3)4-5-11(14)18-12-10(2)8-17-13(12)15/h4-7,10,12H,1,8H2,2-3H3.
What are the key properties of (4-methyl-2-oxooxolan-3-yl) 6-methoxy-4-methylidenehexa-2,5-dienoate?
(4-methyl-2-oxooxolan-3-yl) 6-methoxy-4-methylidenehexa-2,5-dienoate has a molecular weight of 252.27 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxooxolan-3-yl) 6-methoxy-4-methylidenehexa-2,5-dienoate is sourced from PubChem (CID 123219782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).