3-[3-(furan-2-yl)prop-2-ynoxy]-2-methylpyran-4-one

C13H10O4 — CID 139404457

IUPAC3-[3-(furan-2-yl)prop-2-ynoxy]-2-methylpyran-4-one
SMILESCc1occc(=O)c1OCC#Cc1ccco1
InChIInChI=1S/C13H10O4/c1-10-13(12(14)6-9-15-10)17-8-3-5-11-4-2-7-16-11/h2,4,6-7,9H,8H2,1H3
InChIKeyZZUMEQCXRHDCSF-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.97
Rot. Bonds2

About 3-[3-(furan-2-yl)prop-2-ynoxy]-2-methylpyran-4-one

3-[3-(furan-2-yl)prop-2-ynoxy]-2-methylpyran-4-one (PubChem CID 139404457) has the molecular formula C13H10O4 and a molecular weight of 230.22 g/mol. Its IUPAC name is 3-[3-(furan-2-yl)prop-2-ynoxy]-2-methylpyran-4-one.

Molecular Properties

Compound Name3-[3-(furan-2-yl)prop-2-ynoxy]-2-methylpyran-4-one
PubChem CID139404457
Molecular FormulaC13H10O4
Molecular Weight230.22 g/mol
Exact Mass230.06
IUPAC Name3-[3-(furan-2-yl)prop-2-ynoxy]-2-methylpyran-4-one
SMILESCc1occc(=O)c1OCC#Cc1ccco1
InChIInChI=1S/C13H10O4/c1-10-13(12(14)6-9-15-10)17-8-3-5-11-4-2-7-16-11/h2,4,6-7,9H,8H2,1H3
InChIKeyZZUMEQCXRHDCSF-UHFFFAOYSA-N
XLogP1.97
TPSA52.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(furan-2-yl)prop-2-ynoxy]-2-methylpyran-4-one?
The IUPAC name of 3-[3-(furan-2-yl)prop-2-ynoxy]-2-methylpyran-4-one (CID 139404457) is 3-[3-(furan-2-yl)prop-2-ynoxy]-2-methylpyran-4-one.
What is the SMILES notation for 3-[3-(furan-2-yl)prop-2-ynoxy]-2-methylpyran-4-one?
The canonical SMILES for 3-[3-(furan-2-yl)prop-2-ynoxy]-2-methylpyran-4-one is Cc1occc(=O)c1OCC#Cc1ccco1.
What is the InChIKey of 3-[3-(furan-2-yl)prop-2-ynoxy]-2-methylpyran-4-one?
The InChIKey is ZZUMEQCXRHDCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4/c1-10-13(12(14)6-9-15-10)17-8-3-5-11-4-2-7-16-11/h2,4,6-7,9H,8H2,1H3.
What are the key properties of 3-[3-(furan-2-yl)prop-2-ynoxy]-2-methylpyran-4-one?
3-[3-(furan-2-yl)prop-2-ynoxy]-2-methylpyran-4-one has a molecular weight of 230.22 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(furan-2-yl)prop-2-ynoxy]-2-methylpyran-4-one is sourced from PubChem (CID 139404457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).