[(Z,6Z)-6-(5-oxofuran-2-ylidene)hex-2-en-4-ynyl] (E)-2-methylbut-2-enoate

C15H14O4 — CID 171118722

IUPAC[(Z,6Z)-6-(5-oxofuran-2-ylidene)hex-2-en-4-ynyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC/C=C\C#C/C=C1/C=CC(=O)O1
InChIInChI=1S/C15H14O4/c1-3-12(2)15(17)18-11-7-5-4-6-8-13-9-10-14(16)19-13/h3,5,7-10H,11H2,1-2H3/b7-5-,12-3+,13-8-
InChIKeyPMCQFFPVAIBCII-SOBNSUNWSA-N
MW258.27 g/mol
LogP2.05
Rot. Bonds3

About [(Z,6Z)-6-(5-oxofuran-2-ylidene)hex-2-en-4-ynyl] (E)-2-methylbut-2-enoate

[(Z,6Z)-6-(5-oxofuran-2-ylidene)hex-2-en-4-ynyl] (E)-2-methylbut-2-enoate (PubChem CID 171118722) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is [(Z,6Z)-6-(5-oxofuran-2-ylidene)hex-2-en-4-ynyl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(Z,6Z)-6-(5-oxofuran-2-ylidene)hex-2-en-4-ynyl] (E)-2-methylbut-2-enoate
PubChem CID171118722
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name[(Z,6Z)-6-(5-oxofuran-2-ylidene)hex-2-en-4-ynyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC/C=C\C#C/C=C1/C=CC(=O)O1
InChIInChI=1S/C15H14O4/c1-3-12(2)15(17)18-11-7-5-4-6-8-13-9-10-14(16)19-13/h3,5,7-10H,11H2,1-2H3/b7-5-,12-3+,13-8-
InChIKeyPMCQFFPVAIBCII-SOBNSUNWSA-N
XLogP2.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(Z,6Z)-6-(5-oxofuran-2-ylidene)hex-2-en-4-ynyl] (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

Matricaria lactone
CID 6277481
2(5H)-Furanone,4-hexadiynylidene)-
CID 5380631
(4Z)-Lachnophyllum Lactone
CID 5380634
2-Methyl-cis-dienelactone
CID 25244681
2-Methyl-trans-dienelactone
CID 25246089
(5E)-5-[(Z)-oct-6-en-2,4-diynylidene]furan-2-one
CID 6475136
1''-Acetylaporpinone B
CID 643750
Xerulin
CID 131570
2,4-Decadiene-6-yn-4-olide
CID 265582
(5Z)-5-[(2E,4E,6E,12E)-tetradeca-2,4,6,12-tetraen-8,10-diynylidene]furan-2-one
CID 6439345
2(5H)-Furanone, 5-(4-hexen-2-ynylidene)-
CID 90896
5-Hexa-2,4-diynylidenefuran-2-one
CID 265579

Frequently Asked Questions

What is the IUPAC name of [(Z,6Z)-6-(5-oxofuran-2-ylidene)hex-2-en-4-ynyl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(Z,6Z)-6-(5-oxofuran-2-ylidene)hex-2-en-4-ynyl] (E)-2-methylbut-2-enoate (CID 171118722) is [(Z,6Z)-6-(5-oxofuran-2-ylidene)hex-2-en-4-ynyl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(Z,6Z)-6-(5-oxofuran-2-ylidene)hex-2-en-4-ynyl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(Z,6Z)-6-(5-oxofuran-2-ylidene)hex-2-en-4-ynyl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC/C=C\C#C/C=C1/C=CC(=O)O1.
What is the InChIKey of [(Z,6Z)-6-(5-oxofuran-2-ylidene)hex-2-en-4-ynyl] (E)-2-methylbut-2-enoate?
The InChIKey is PMCQFFPVAIBCII-SOBNSUNWSA-N. The full InChI is InChI=1S/C15H14O4/c1-3-12(2)15(17)18-11-7-5-4-6-8-13-9-10-14(16)19-13/h3,5,7-10H,11H2,1-2H3/b7-5-,12-3+,13-8-.
What are the key properties of [(Z,6Z)-6-(5-oxofuran-2-ylidene)hex-2-en-4-ynyl] (E)-2-methylbut-2-enoate?
[(Z,6Z)-6-(5-oxofuran-2-ylidene)hex-2-en-4-ynyl] (E)-2-methylbut-2-enoate has a molecular weight of 258.27 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,6Z)-6-(5-oxofuran-2-ylidene)hex-2-en-4-ynyl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 171118722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).