1-butyl-1,4,5,6,7,8-hexahydrocyclohepta[c]furan-3-one

C13H20O2 — CID 139238750

IUPAC1-butyl-1,4,5,6,7,8-hexahydrocyclohepta[c]furan-3-one
SMILESCCCCC1OC(=O)C2=C1CCCCC2
InChIInChI=1S/C13H20O2/c1-2-3-9-12-10-7-5-4-6-8-11(10)13(14)15-12/h12H,2-9H2,1H3
InChIKeyRHLAEMJWWJJNGP-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.36
Rot. Bonds3

About 1-butyl-1,4,5,6,7,8-hexahydrocyclohepta[c]furan-3-one

1-butyl-1,4,5,6,7,8-hexahydrocyclohepta[c]furan-3-one (PubChem CID 139238750) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-butyl-1,4,5,6,7,8-hexahydrocyclohepta[c]furan-3-one.

Molecular Properties

Compound Name1-butyl-1,4,5,6,7,8-hexahydrocyclohepta[c]furan-3-one
PubChem CID139238750
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-butyl-1,4,5,6,7,8-hexahydrocyclohepta[c]furan-3-one
SMILESCCCCC1OC(=O)C2=C1CCCCC2
InChIInChI=1S/C13H20O2/c1-2-3-9-12-10-7-5-4-6-8-11(10)13(14)15-12/h12H,2-9H2,1H3
InChIKeyRHLAEMJWWJJNGP-UHFFFAOYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-butyl-1,4,5,6,7,8-hexahydrocyclohepta[c]furan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Hexyl-3-methylmaleic anhydride
CID 11127184
3-Furancarboxylic acid, 4,5-dihydro-2-methyl-5-propyl-, ethyl ester
CID 86111
(2S)-4-dodec-11-enyl-2-methyl-2H-furan-5-one
CID 10801599
Dihydrobovolide, (+-)-
CID 13192443
(2R)-4-hexadecyl-2-methyl-2H-furan-5-one
CID 10687323
Ethyl 2-methylcyclopent-1-ene-1-carboxylate
CID 13416667
5,6,7,8-tetrahydro-1H-cyclohepta[c]furan-1,3(4H)-dione
CID 13613754
3-Methyl-4-tetradecyl-2,5-furandione
CID 11722830
3-butyl-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
CID 5315566
(8aS)-3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 44566803
4-dodec-11-enyl-2-methyl-2H-furan-5-one
CID 21590554
Asperfurandione B
CID 156582108

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1,4,5,6,7,8-hexahydrocyclohepta[c]furan-3-one?
The IUPAC name of 1-butyl-1,4,5,6,7,8-hexahydrocyclohepta[c]furan-3-one (CID 139238750) is 1-butyl-1,4,5,6,7,8-hexahydrocyclohepta[c]furan-3-one.
What is the SMILES notation for 1-butyl-1,4,5,6,7,8-hexahydrocyclohepta[c]furan-3-one?
The canonical SMILES for 1-butyl-1,4,5,6,7,8-hexahydrocyclohepta[c]furan-3-one is CCCCC1OC(=O)C2=C1CCCCC2.
What is the InChIKey of 1-butyl-1,4,5,6,7,8-hexahydrocyclohepta[c]furan-3-one?
The InChIKey is RHLAEMJWWJJNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-2-3-9-12-10-7-5-4-6-8-11(10)13(14)15-12/h12H,2-9H2,1H3.
What are the key properties of 1-butyl-1,4,5,6,7,8-hexahydrocyclohepta[c]furan-3-one?
1-butyl-1,4,5,6,7,8-hexahydrocyclohepta[c]furan-3-one has a molecular weight of 208.30 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1,4,5,6,7,8-hexahydrocyclohepta[c]furan-3-one is sourced from PubChem (CID 139238750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).