2-butyl-4-methyl-3-pent-1-ynyl-2H-furan-5-one

C14H20O2 — CID 102050650

IUPAC2-butyl-4-methyl-3-pent-1-ynyl-2H-furan-5-one
SMILESCCCC#CC1=C(C)C(=O)OC1CCCC
InChIInChI=1S/C14H20O2/c1-4-6-8-9-12-11(3)14(15)16-13(12)10-7-5-2/h13H,4-7,10H2,1-3H3
InChIKeyNKTZGTURYQURBU-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.22
Rot. Bonds4

About 2-butyl-4-methyl-3-pent-1-ynyl-2H-furan-5-one

2-butyl-4-methyl-3-pent-1-ynyl-2H-furan-5-one (PubChem CID 102050650) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2-butyl-4-methyl-3-pent-1-ynyl-2H-furan-5-one.

Molecular Properties

Compound Name2-butyl-4-methyl-3-pent-1-ynyl-2H-furan-5-one
PubChem CID102050650
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name2-butyl-4-methyl-3-pent-1-ynyl-2H-furan-5-one
SMILESCCCC#CC1=C(C)C(=O)OC1CCCC
InChIInChI=1S/C14H20O2/c1-4-6-8-9-12-11(3)14(15)16-13(12)10-7-5-2/h13H,4-7,10H2,1-3H3
InChIKeyNKTZGTURYQURBU-UHFFFAOYSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-butyl-4-methyl-3-pent-1-ynyl-2H-furan-5-one?
The IUPAC name of 2-butyl-4-methyl-3-pent-1-ynyl-2H-furan-5-one (CID 102050650) is 2-butyl-4-methyl-3-pent-1-ynyl-2H-furan-5-one.
What is the SMILES notation for 2-butyl-4-methyl-3-pent-1-ynyl-2H-furan-5-one?
The canonical SMILES for 2-butyl-4-methyl-3-pent-1-ynyl-2H-furan-5-one is CCCC#CC1=C(C)C(=O)OC1CCCC.
What is the InChIKey of 2-butyl-4-methyl-3-pent-1-ynyl-2H-furan-5-one?
The InChIKey is NKTZGTURYQURBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-4-6-8-9-12-11(3)14(15)16-13(12)10-7-5-2/h13H,4-7,10H2,1-3H3.
What are the key properties of 2-butyl-4-methyl-3-pent-1-ynyl-2H-furan-5-one?
2-butyl-4-methyl-3-pent-1-ynyl-2H-furan-5-one has a molecular weight of 220.31 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-methyl-3-pent-1-ynyl-2H-furan-5-one is sourced from PubChem (CID 102050650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).