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

C17H26O2 — CID 15864901

IUPAC2-heptyl-3-hex-1-ynyl-2H-furan-5-one
SMILESCCCCC#CC1=CC(=O)OC1CCCCCCC
InChIInChI=1S/C17H26O2/c1-3-5-7-9-11-13-16-15(14-17(18)19-16)12-10-8-6-4-2/h14,16H,3-9,11,13H2,1-2H3
InChIKeyUMRHIXGBWPNTOM-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.39
Rot. Bonds8

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

2-heptyl-3-hex-1-ynyl-2H-furan-5-one (PubChem CID 15864901) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 2-heptyl-3-hex-1-ynyl-2H-furan-5-one.

Molecular Properties

Compound Name2-heptyl-3-hex-1-ynyl-2H-furan-5-one
PubChem CID15864901
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name2-heptyl-3-hex-1-ynyl-2H-furan-5-one
SMILESCCCCC#CC1=CC(=O)OC1CCCCCCC
InChIInChI=1S/C17H26O2/c1-3-5-7-9-11-13-16-15(14-17(18)19-16)12-10-8-6-4-2/h14,16H,3-9,11,13H2,1-2H3
InChIKeyUMRHIXGBWPNTOM-UHFFFAOYSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.39
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

5-hexylfuran-2(5H)-one
CID 102833
5-Octyl-2(5H)-furanone
CID 86623
(2S)-4-dodec-11-ynyl-2-methyl-2H-furan-5-one
CID 10801466
(+)-sarcophytoxin B
CID 14705435
4-methyl-2-tridecyl-2H-furan-5-one
CID 118708713
Seselidiol Diacetate
CID 14753642
3-methyl-2-[(3R,7R)-3,7,11-trimethyldodecyl]-2H-furan-5-one
CID 118721520
(2R)-4-[(11Z)-hexadeca-11,15-dien-7,9-diynyl]-2-methyl-2H-furan-5-one
CID 145958511
[(6Z,10E,11aR)-3,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-yl]methyl (Z)-2-methylbut-2-enoate
CID 163000326
Z-7H-5-Dehydro-4-oxofarnesen-11,13-carbolactone
CID 163184532
2(5H)-Furanone, 5-heptyl-
CID 11041360
(R)-5-Tridecylfuran-2(5H)-one
CID 10423057

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-3-hex-1-ynyl-2H-furan-5-one?
The IUPAC name of 2-heptyl-3-hex-1-ynyl-2H-furan-5-one (CID 15864901) is 2-heptyl-3-hex-1-ynyl-2H-furan-5-one.
What is the SMILES notation for 2-heptyl-3-hex-1-ynyl-2H-furan-5-one?
The canonical SMILES for 2-heptyl-3-hex-1-ynyl-2H-furan-5-one is CCCCC#CC1=CC(=O)OC1CCCCCCC.
What is the InChIKey of 2-heptyl-3-hex-1-ynyl-2H-furan-5-one?
The InChIKey is UMRHIXGBWPNTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-3-5-7-9-11-13-16-15(14-17(18)19-16)12-10-8-6-4-2/h14,16H,3-9,11,13H2,1-2H3.
What are the key properties of 2-heptyl-3-hex-1-ynyl-2H-furan-5-one?
2-heptyl-3-hex-1-ynyl-2H-furan-5-one has a molecular weight of 262.39 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-3-hex-1-ynyl-2H-furan-5-one is sourced from PubChem (CID 15864901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).