1-butyl-4,5,6,7,8,9-hexahydro-1H-cycloocta[c]furan-3-one

C14H22O2 — CID 139238752

IUPAC1-butyl-4,5,6,7,8,9-hexahydro-1H-cycloocta[c]furan-3-one
SMILESCCCCC1OC(=O)C2=C1CCCCCC2
InChIInChI=1S/C14H22O2/c1-2-3-10-13-11-8-6-4-5-7-9-12(11)14(15)16-13/h13H,2-10H2,1H3
InChIKeyVUCOIVLXHWZPAI-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.75
Rot. Bonds3

About 1-butyl-4,5,6,7,8,9-hexahydro-1H-cycloocta[c]furan-3-one

1-butyl-4,5,6,7,8,9-hexahydro-1H-cycloocta[c]furan-3-one (PubChem CID 139238752) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-butyl-4,5,6,7,8,9-hexahydro-1H-cycloocta[c]furan-3-one.

Molecular Properties

Compound Name1-butyl-4,5,6,7,8,9-hexahydro-1H-cycloocta[c]furan-3-one
PubChem CID139238752
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1-butyl-4,5,6,7,8,9-hexahydro-1H-cycloocta[c]furan-3-one
SMILESCCCCC1OC(=O)C2=C1CCCCCC2
InChIInChI=1S/C14H22O2/c1-2-3-10-13-11-8-6-4-5-7-9-12(11)14(15)16-13/h13H,2-10H2,1H3
InChIKeyVUCOIVLXHWZPAI-UHFFFAOYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Muricadienin
CID 101949818
3-Butyl-4-methyl-furan-2(5h)-one
CID 14616858
2-Hexyl-3-methylmaleic anhydride
CID 11127184
3-Furancarboxylic acid, 4,5-dihydro-2-methyl-5-propyl-, ethyl ester
CID 86111
Squamostanal A
CID 85308895
Reticulatamone
CID 85315312
Muridienin 3
CID 131751209
Muridienin 2
CID 131751211
Homoancepsenolide
CID 10318257
(2S)-4-dodec-11-enyl-2-methyl-2H-furan-5-one
CID 10801599
Dimethyl 7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 304403
Dihydrobovolide, (+-)-
CID 13192443

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4,5,6,7,8,9-hexahydro-1H-cycloocta[c]furan-3-one?
The IUPAC name of 1-butyl-4,5,6,7,8,9-hexahydro-1H-cycloocta[c]furan-3-one (CID 139238752) is 1-butyl-4,5,6,7,8,9-hexahydro-1H-cycloocta[c]furan-3-one.
What is the SMILES notation for 1-butyl-4,5,6,7,8,9-hexahydro-1H-cycloocta[c]furan-3-one?
The canonical SMILES for 1-butyl-4,5,6,7,8,9-hexahydro-1H-cycloocta[c]furan-3-one is CCCCC1OC(=O)C2=C1CCCCCC2.
What is the InChIKey of 1-butyl-4,5,6,7,8,9-hexahydro-1H-cycloocta[c]furan-3-one?
The InChIKey is VUCOIVLXHWZPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-2-3-10-13-11-8-6-4-5-7-9-12(11)14(15)16-13/h13H,2-10H2,1H3.
What are the key properties of 1-butyl-4,5,6,7,8,9-hexahydro-1H-cycloocta[c]furan-3-one?
1-butyl-4,5,6,7,8,9-hexahydro-1H-cycloocta[c]furan-3-one has a molecular weight of 222.33 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4,5,6,7,8,9-hexahydro-1H-cycloocta[c]furan-3-one is sourced from PubChem (CID 139238752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).