1-(2,4,5-trimethylfuran-3-yl)pent-4-en-1-one

C12H16O2 — CID 114974974

IUPAC1-(2,4,5-trimethylfuran-3-yl)pent-4-en-1-one
SMILESC=CCCC(=O)c1c(C)oc(C)c1C
InChIInChI=1S/C12H16O2/c1-5-6-7-11(13)12-8(2)9(3)14-10(12)4/h5H,1,6-7H2,2-4H3
InChIKeyXHJOMEKIIITHEN-UHFFFAOYSA-N
MW192.26 g/mol
LogP3.35
Rot. Bonds4

About 1-(2,4,5-trimethylfuran-3-yl)pent-4-en-1-one

1-(2,4,5-trimethylfuran-3-yl)pent-4-en-1-one (PubChem CID 114974974) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 1-(2,4,5-trimethylfuran-3-yl)pent-4-en-1-one.

Molecular Properties

Compound Name1-(2,4,5-trimethylfuran-3-yl)pent-4-en-1-one
PubChem CID114974974
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name1-(2,4,5-trimethylfuran-3-yl)pent-4-en-1-one
SMILESC=CCCC(=O)c1c(C)oc(C)c1C
InChIInChI=1S/C12H16O2/c1-5-6-7-11(13)12-8(2)9(3)14-10(12)4/h5H,1,6-7H2,2-4H3
InChIKeyXHJOMEKIIITHEN-UHFFFAOYSA-N
XLogP3.35
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4,5-trimethylfuran-3-yl)pent-4-en-1-one?
The IUPAC name of 1-(2,4,5-trimethylfuran-3-yl)pent-4-en-1-one (CID 114974974) is 1-(2,4,5-trimethylfuran-3-yl)pent-4-en-1-one.
What is the SMILES notation for 1-(2,4,5-trimethylfuran-3-yl)pent-4-en-1-one?
The canonical SMILES for 1-(2,4,5-trimethylfuran-3-yl)pent-4-en-1-one is C=CCCC(=O)c1c(C)oc(C)c1C.
What is the InChIKey of 1-(2,4,5-trimethylfuran-3-yl)pent-4-en-1-one?
The InChIKey is XHJOMEKIIITHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-5-6-7-11(13)12-8(2)9(3)14-10(12)4/h5H,1,6-7H2,2-4H3.
What are the key properties of 1-(2,4,5-trimethylfuran-3-yl)pent-4-en-1-one?
1-(2,4,5-trimethylfuran-3-yl)pent-4-en-1-one has a molecular weight of 192.26 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,5-trimethylfuran-3-yl)pent-4-en-1-one is sourced from PubChem (CID 114974974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).