methyl (7E)-7-[(E)-but-2-enylidene]-1-oxocyclopenta[c]pyran-4-carboxylate

C14H12O4 — CID 5281541

IUPACmethyl (7E)-7-[(E)-but-2-enylidene]-1-oxocyclopenta[c]pyran-4-carboxylate
SMILESC/C=C/C=C1\C=Cc2c(C(=O)OC)coc(=O)c21
InChIInChI=1S/C14H12O4/c1-3-4-5-9-6-7-10-11(13(15)17-2)8-18-14(16)12(9)10/h3-8H,1-2H3/b4-3+,9-5+
InChIKeyRFUJEBHESHKXKW-PRKJJMSOSA-N
MW244.25 g/mol
LogP2.41
Rot. Bonds2

About methyl (7E)-7-[(E)-but-2-enylidene]-1-oxocyclopenta[c]pyran-4-carboxylate

methyl (7E)-7-[(E)-but-2-enylidene]-1-oxocyclopenta[c]pyran-4-carboxylate (PubChem CID 5281541) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is methyl (7E)-7-[(E)-but-2-enylidene]-1-oxocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (7E)-7-[(E)-but-2-enylidene]-1-oxocyclopenta[c]pyran-4-carboxylate
PubChem CID5281541
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Namemethyl (7E)-7-[(E)-but-2-enylidene]-1-oxocyclopenta[c]pyran-4-carboxylate
SMILESC/C=C/C=C1\C=Cc2c(C(=O)OC)coc(=O)c21
InChIInChI=1S/C14H12O4/c1-3-4-5-9-6-7-10-11(13(15)17-2)8-18-14(16)12(9)10/h3-8H,1-2H3/b4-3+,9-5+
InChIKeyRFUJEBHESHKXKW-PRKJJMSOSA-N
XLogP2.41
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (7E)-7-[(E)-but-2-enylidene]-1-oxocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (7E)-7-[(E)-but-2-enylidene]-1-oxocyclopenta[c]pyran-4-carboxylate (CID 5281541) is methyl (7E)-7-[(E)-but-2-enylidene]-1-oxocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (7E)-7-[(E)-but-2-enylidene]-1-oxocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (7E)-7-[(E)-but-2-enylidene]-1-oxocyclopenta[c]pyran-4-carboxylate is C/C=C/C=C1\C=Cc2c(C(=O)OC)coc(=O)c21.
What is the InChIKey of methyl (7E)-7-[(E)-but-2-enylidene]-1-oxocyclopenta[c]pyran-4-carboxylate?
The InChIKey is RFUJEBHESHKXKW-PRKJJMSOSA-N. The full InChI is InChI=1S/C14H12O4/c1-3-4-5-9-6-7-10-11(13(15)17-2)8-18-14(16)12(9)10/h3-8H,1-2H3/b4-3+,9-5+.
What are the key properties of methyl (7E)-7-[(E)-but-2-enylidene]-1-oxocyclopenta[c]pyran-4-carboxylate?
methyl (7E)-7-[(E)-but-2-enylidene]-1-oxocyclopenta[c]pyran-4-carboxylate has a molecular weight of 244.25 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7E)-7-[(E)-but-2-enylidene]-1-oxocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 5281541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).