7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one

C12H16O3 — CID 72996069

IUPAC7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(=O)CCC12CC(=O)CC(C=C1C)O2
InChIInChI=1S/C12H16O3/c1-8-5-11-6-10(14)7-12(8,15-11)4-3-9(2)13/h5,11H,3-4,6-7H2,1-2H3
InChIKeyVARURPGSYDXBBH-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.80
Rot. Bonds3

About 7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one

7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 72996069) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID72996069
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(=O)CCC12CC(=O)CC(C=C1C)O2
InChIInChI=1S/C12H16O3/c1-8-5-11-6-10(14)7-12(8,15-11)4-3-9(2)13/h5,11H,3-4,6-7H2,1-2H3
InChIKeyVARURPGSYDXBBH-UHFFFAOYSA-N
XLogP1.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Theaspirone A
CID 5321925
Davanone
CID 519782
Davanone D
CID 88556
(1R,2R,5S,6R)-2,3-dimethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
CID 76311899
(1R,2S,5S,6R)-2-ethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
CID 76315445
(1R,2S,5S,6R)-2-methyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
CID 76319126
(1S,8S,9S,11S)-3,7,9,11-tetramethyl-12-oxatricyclo[6.3.1.01,6]dodec-6-en-10-one
CID 76329956
(2R)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-5-en-3-one
CID 9837597
(-)-Theaspirone
CID 12443396
(2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-5-en-3-one
CID 102441807
Isodavanone
CID 6427512
(1S,5R)-1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10750272

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 72996069) is 7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for 7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC(=O)CCC12CC(=O)CC(C=C1C)O2.
What is the InChIKey of 7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is VARURPGSYDXBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-8-5-11-6-10(14)7-12(8,15-11)4-3-9(2)13/h5,11H,3-4,6-7H2,1-2H3.
What are the key properties of 7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 208.26 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 72996069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).