2-tert-butyl-3-oct-1-ynyl-2H-furan-5-one

C16H24O2 — CID 11160987

IUPAC2-tert-butyl-3-oct-1-ynyl-2H-furan-5-one
SMILESCCCCCCC#CC1=CC(=O)OC1C(C)(C)C
InChIInChI=1S/C16H24O2/c1-5-6-7-8-9-10-11-13-12-14(17)18-15(13)16(2,3)4/h12,15H,5-9H2,1-4H3
InChIKeyZWRFEXAIEXZLGP-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.86
Rot. Bonds4

About 2-tert-butyl-3-oct-1-ynyl-2H-furan-5-one

2-tert-butyl-3-oct-1-ynyl-2H-furan-5-one (PubChem CID 11160987) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 2-tert-butyl-3-oct-1-ynyl-2H-furan-5-one.

Molecular Properties

Compound Name2-tert-butyl-3-oct-1-ynyl-2H-furan-5-one
PubChem CID11160987
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name2-tert-butyl-3-oct-1-ynyl-2H-furan-5-one
SMILESCCCCCCC#CC1=CC(=O)OC1C(C)(C)C
InChIInChI=1S/C16H24O2/c1-5-6-7-8-9-10-11-13-12-14(17)18-15(13)16(2,3)4/h12,15H,5-9H2,1-4H3
InChIKeyZWRFEXAIEXZLGP-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.86
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

2,2-dimethyltridec-4-yn-3-one
CID 15174370
henicos-8-yne
CID 22224321
1,2-bis(oct-1-ynyl)benzene
CID 11087701
tridec-1-ynylbenzene
CID 19991064
ethene;3-methyl-6-undec-2-ynyl-1,4-dioxane-2,5-dione
CID 143641284
1-[(2-methylpropan-2-yl)oxy]-4-non-1-ynylbenzene
CID 146002768
2,2-dimethylnon-4-yn-3-one
CID 10773384
ethane;non-1-ynylbenzene
CID 143616673
2-dec-1-ynylpyrimidine
CID 71528041
(4-dec-1-ynylphenyl)phosphonic acid;methane
CID 161073886
(5S)-5-tetradec-5-ynyloxolan-2-one
CID 171341399
dec-1-ynylstibane
CID 173085058

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-oct-1-ynyl-2H-furan-5-one?
The IUPAC name of 2-tert-butyl-3-oct-1-ynyl-2H-furan-5-one (CID 11160987) is 2-tert-butyl-3-oct-1-ynyl-2H-furan-5-one.
What is the SMILES notation for 2-tert-butyl-3-oct-1-ynyl-2H-furan-5-one?
The canonical SMILES for 2-tert-butyl-3-oct-1-ynyl-2H-furan-5-one is CCCCCCC#CC1=CC(=O)OC1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-oct-1-ynyl-2H-furan-5-one?
The InChIKey is ZWRFEXAIEXZLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-5-6-7-8-9-10-11-13-12-14(17)18-15(13)16(2,3)4/h12,15H,5-9H2,1-4H3.
What are the key properties of 2-tert-butyl-3-oct-1-ynyl-2H-furan-5-one?
2-tert-butyl-3-oct-1-ynyl-2H-furan-5-one has a molecular weight of 248.37 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-oct-1-ynyl-2H-furan-5-one is sourced from PubChem (CID 11160987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).