3-bromo-2-heptyl-2H-furan-5-one

C11H17BrO2 — CID 15864906

IUPAC3-bromo-2-heptyl-2H-furan-5-one
SMILESCCCCCCCC1OC(=O)C=C1Br
InChIInChI=1S/C11H17BrO2/c1-2-3-4-5-6-7-10-9(12)8-11(13)14-10/h8,10H,2-7H2,1H3
InChIKeyYMKIMVOUZNCYCT-UHFFFAOYSA-N
MW261.16 g/mol
LogP3.55
Rot. Bonds6

About 3-bromo-2-heptyl-2H-furan-5-one

3-bromo-2-heptyl-2H-furan-5-one (PubChem CID 15864906) has the molecular formula C11H17BrO2 and a molecular weight of 261.16 g/mol. Its IUPAC name is 3-bromo-2-heptyl-2H-furan-5-one.

Molecular Properties

Compound Name3-bromo-2-heptyl-2H-furan-5-one
PubChem CID15864906
Molecular FormulaC11H17BrO2
Molecular Weight261.16 g/mol
Exact Mass260.04
IUPAC Name3-bromo-2-heptyl-2H-furan-5-one
SMILESCCCCCCCC1OC(=O)C=C1Br
InChIInChI=1S/C11H17BrO2/c1-2-3-4-5-6-7-10-9(12)8-11(13)14-10/h8,10H,2-7H2,1H3
InChIKeyYMKIMVOUZNCYCT-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-hexylfuran-2(5H)-one
CID 102833
5-Octyl-2(5H)-furanone
CID 86623
2(5H)-Furanone, 5-heptyl-
CID 11041360
(R)-5-Tridecylfuran-2(5H)-one
CID 10423057
(2R)-2-nonyl-2H-furan-5-one
CID 129383800
(R)-5-Octylfuran-2(5H)-one
CID 6917480
2-nonyl-2H-furan-5-one
CID 10584584
Dodecen-11-olide
CID 11030736
Dodec-2-en-6-olide
CID 18421264
4-dodecyl-5-ethyl-2(5H)-furanone
CID 3844766
(2R)-2-hexyl-2H-furan-5-one
CID 68346834
(8Z)-2-methyl-2,3,4,5,6,7-hexahydrooxecin-10-one
CID 12472689

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-heptyl-2H-furan-5-one?
The IUPAC name of 3-bromo-2-heptyl-2H-furan-5-one (CID 15864906) is 3-bromo-2-heptyl-2H-furan-5-one.
What is the SMILES notation for 3-bromo-2-heptyl-2H-furan-5-one?
The canonical SMILES for 3-bromo-2-heptyl-2H-furan-5-one is CCCCCCCC1OC(=O)C=C1Br.
What is the InChIKey of 3-bromo-2-heptyl-2H-furan-5-one?
The InChIKey is YMKIMVOUZNCYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrO2/c1-2-3-4-5-6-7-10-9(12)8-11(13)14-10/h8,10H,2-7H2,1H3.
What are the key properties of 3-bromo-2-heptyl-2H-furan-5-one?
3-bromo-2-heptyl-2H-furan-5-one has a molecular weight of 261.16 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-heptyl-2H-furan-5-one is sourced from PubChem (CID 15864906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).