2-hex-1-ynyl-3,4-dimethoxy-2H-furan-5-one

C12H16O4 — CID 14169196

IUPAC2-hex-1-ynyl-3,4-dimethoxy-2H-furan-5-one
SMILESCCCCC#CC1OC(=O)C(OC)=C1OC
InChIInChI=1S/C12H16O4/c1-4-5-6-7-8-9-10(14-2)11(15-3)12(13)16-9/h9H,4-6H2,1-3H3
InChIKeyNPIRSCHTRIGSTG-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.61
Rot. Bonds4

About 2-hex-1-ynyl-3,4-dimethoxy-2H-furan-5-one

2-hex-1-ynyl-3,4-dimethoxy-2H-furan-5-one (PubChem CID 14169196) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-hex-1-ynyl-3,4-dimethoxy-2H-furan-5-one.

Molecular Properties

Compound Name2-hex-1-ynyl-3,4-dimethoxy-2H-furan-5-one
PubChem CID14169196
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-hex-1-ynyl-3,4-dimethoxy-2H-furan-5-one
SMILESCCCCC#CC1OC(=O)C(OC)=C1OC
InChIInChI=1S/C12H16O4/c1-4-5-6-7-8-9-10(14-2)11(15-3)12(13)16-9/h9H,4-6H2,1-3H3
InChIKeyNPIRSCHTRIGSTG-UHFFFAOYSA-N
XLogP1.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hex-1-ynyl-3,4-dimethoxy-2H-furan-5-one?
The IUPAC name of 2-hex-1-ynyl-3,4-dimethoxy-2H-furan-5-one (CID 14169196) is 2-hex-1-ynyl-3,4-dimethoxy-2H-furan-5-one.
What is the SMILES notation for 2-hex-1-ynyl-3,4-dimethoxy-2H-furan-5-one?
The canonical SMILES for 2-hex-1-ynyl-3,4-dimethoxy-2H-furan-5-one is CCCCC#CC1OC(=O)C(OC)=C1OC.
What is the InChIKey of 2-hex-1-ynyl-3,4-dimethoxy-2H-furan-5-one?
The InChIKey is NPIRSCHTRIGSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-5-6-7-8-9-10(14-2)11(15-3)12(13)16-9/h9H,4-6H2,1-3H3.
What are the key properties of 2-hex-1-ynyl-3,4-dimethoxy-2H-furan-5-one?
2-hex-1-ynyl-3,4-dimethoxy-2H-furan-5-one has a molecular weight of 224.26 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-1-ynyl-3,4-dimethoxy-2H-furan-5-one is sourced from PubChem (CID 14169196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).