2-butyl-3-hex-1-ynyl-2H-furan-5-one

C14H20O2 — CID 15864899

IUPAC2-butyl-3-hex-1-ynyl-2H-furan-5-one
SMILESCCCCC#CC1=CC(=O)OC1CCCC
InChIInChI=1S/C14H20O2/c1-3-5-7-8-9-12-11-14(15)16-13(12)10-6-4-2/h11,13H,3-7,10H2,1-2H3
InChIKeyLGENKQDNTDEUQT-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.22
Rot. Bonds5

About 2-butyl-3-hex-1-ynyl-2H-furan-5-one

2-butyl-3-hex-1-ynyl-2H-furan-5-one (PubChem CID 15864899) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2-butyl-3-hex-1-ynyl-2H-furan-5-one.

Molecular Properties

Compound Name2-butyl-3-hex-1-ynyl-2H-furan-5-one
PubChem CID15864899
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name2-butyl-3-hex-1-ynyl-2H-furan-5-one
SMILESCCCCC#CC1=CC(=O)OC1CCCC
InChIInChI=1S/C14H20O2/c1-3-5-7-8-9-12-11-14(15)16-13(12)10-6-4-2/h11,13H,3-7,10H2,1-2H3
InChIKeyLGENKQDNTDEUQT-UHFFFAOYSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Alpha,beta-acariolide
CID 11041080
(5E,9E,11aS)-3,6,10-Trimethyl-7,8,11,11a-tetrahydrocyclodeca[b]furan-2(4H)-one
CID 44593362
Taxifolial A
CID 21773730
(+)-sarcophytoxin B
CID 14705435
Z-7H-5-Dehydro-4-oxofarnesen-11,13-carbolactone
CID 163184532
3,6,10-trimethyl-7,8,11,11a-tetrahydro-4H-cyclodeca[b]furan-2-one
CID 442251
Glechomanolide
CID 5281466
Cauleslactone
CID 6443584
methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate
CID 10359306
(3Z,7E,9R)-4,8,12-trimethyl-10-oxabicyclo[7.3.1]trideca-1(12),3,7-trien-11-one
CID 162946070
(5E,9E,11aR)-3,6,10-trimethyl-7,8,11,11a-tetrahydro-4H-cyclodeca[b]furan-2-one
CID 162995228
(E)-Linifolone
CID 163184533

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-hex-1-ynyl-2H-furan-5-one?
The IUPAC name of 2-butyl-3-hex-1-ynyl-2H-furan-5-one (CID 15864899) is 2-butyl-3-hex-1-ynyl-2H-furan-5-one.
What is the SMILES notation for 2-butyl-3-hex-1-ynyl-2H-furan-5-one?
The canonical SMILES for 2-butyl-3-hex-1-ynyl-2H-furan-5-one is CCCCC#CC1=CC(=O)OC1CCCC.
What is the InChIKey of 2-butyl-3-hex-1-ynyl-2H-furan-5-one?
The InChIKey is LGENKQDNTDEUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-3-5-7-8-9-12-11-14(15)16-13(12)10-6-4-2/h11,13H,3-7,10H2,1-2H3.
What are the key properties of 2-butyl-3-hex-1-ynyl-2H-furan-5-one?
2-butyl-3-hex-1-ynyl-2H-furan-5-one has a molecular weight of 220.31 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-hex-1-ynyl-2H-furan-5-one is sourced from PubChem (CID 15864899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).