4-ethenyl-3-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-2H-furan-5-one

C13H16O2 — CID 126723300

IUPAC4-ethenyl-3-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-2H-furan-5-one
SMILESC=CC1=C(/C=C(\C=C)C(C)C)COC1=O
InChIInChI=1S/C13H16O2/c1-5-10(9(3)4)7-11-8-15-13(14)12(11)6-2/h5-7,9H,1-2,8H2,3-4H3/b10-7+
InChIKeyVQFKYTBGXFCFCA-JXMROGBWSA-N
MW204.27 g/mol
LogP2.79
Rot. Bonds4

About 4-ethenyl-3-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-2H-furan-5-one

4-ethenyl-3-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-2H-furan-5-one (PubChem CID 126723300) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-ethenyl-3-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-ethenyl-3-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-2H-furan-5-one
PubChem CID126723300
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name4-ethenyl-3-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-2H-furan-5-one
SMILESC=CC1=C(/C=C(\C=C)C(C)C)COC1=O
InChIInChI=1S/C13H16O2/c1-5-10(9(3)4)7-11-8-15-13(14)12(11)6-2/h5-7,9H,1-2,8H2,3-4H3/b10-7+
InChIKeyVQFKYTBGXFCFCA-JXMROGBWSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-3-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-2H-furan-5-one?
The IUPAC name of 4-ethenyl-3-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-2H-furan-5-one (CID 126723300) is 4-ethenyl-3-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-2H-furan-5-one.
What is the SMILES notation for 4-ethenyl-3-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-2H-furan-5-one?
The canonical SMILES for 4-ethenyl-3-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-2H-furan-5-one is C=CC1=C(/C=C(\C=C)C(C)C)COC1=O.
What is the InChIKey of 4-ethenyl-3-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-2H-furan-5-one?
The InChIKey is VQFKYTBGXFCFCA-JXMROGBWSA-N. The full InChI is InChI=1S/C13H16O2/c1-5-10(9(3)4)7-11-8-15-13(14)12(11)6-2/h5-7,9H,1-2,8H2,3-4H3/b10-7+.
What are the key properties of 4-ethenyl-3-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-2H-furan-5-one?
4-ethenyl-3-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-2H-furan-5-one has a molecular weight of 204.27 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-3-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-2H-furan-5-one is sourced from PubChem (CID 126723300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).