(1R,5R)-1-butyl-5-methyl-6-oxabicyclo[3.2.0]heptane-2,7-dione

C11H16O3 — CID 101035014

IUPAC(1R,5R)-1-butyl-5-methyl-6-oxabicyclo[3.2.0]heptane-2,7-dione
SMILESCCCC[C@]12C(=O)CC[C@@]1(C)OC2=O
InChIInChI=1S/C11H16O3/c1-3-4-6-11-8(12)5-7-10(11,2)14-9(11)13/h3-7H2,1-2H3/t10-,11-/m1/s1
InChIKeyXYTLBRANYHSBBR-GHMZBOCLSA-N
MW196.25 g/mol
LogP1.84
Rot. Bonds3

About (1R,5R)-1-butyl-5-methyl-6-oxabicyclo[3.2.0]heptane-2,7-dione

(1R,5R)-1-butyl-5-methyl-6-oxabicyclo[3.2.0]heptane-2,7-dione (PubChem CID 101035014) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1R,5R)-1-butyl-5-methyl-6-oxabicyclo[3.2.0]heptane-2,7-dione.

Molecular Properties

Compound Name(1R,5R)-1-butyl-5-methyl-6-oxabicyclo[3.2.0]heptane-2,7-dione
PubChem CID101035014
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1R,5R)-1-butyl-5-methyl-6-oxabicyclo[3.2.0]heptane-2,7-dione
SMILESCCCC[C@]12C(=O)CC[C@@]1(C)OC2=O
InChIInChI=1S/C11H16O3/c1-3-4-6-11-8(12)5-7-10(11,2)14-9(11)13/h3-7H2,1-2H3/t10-,11-/m1/s1
InChIKeyXYTLBRANYHSBBR-GHMZBOCLSA-N
XLogP1.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

Analyze (1R,5R)-1-butyl-5-methyl-6-oxabicyclo[3.2.0]heptane-2,7-dione with MolForge

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Launch Full Analysis

Related Compounds

6-butyl-1-methyl-2-oxabicyclo[4.1.0]heptan-3-one
CID 15455654
(2S)-2-butyl-2-(hydroxymethyl)cyclobutan-1-one
CID 15156308
(2S)-2-butyl-2-methylcyclohexan-1-one
CID 10080777
(3S)-3-methyl-3-pentyloxiran-2-one
CID 140973351
6,6-dibutyloxan-2-one
CID 10822452
(5R)-3-butyl-3-methyl-2-oxaspiro[4.4]nonan-9-one
CID 46896872
(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350
4-butyl-4-hydroxy-3,5,5-trimethyl-2-oxooxolane-3-carbonitrile
CID 13115552
2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione
CID 129229049
(2S)-2-decyl-2-methylcyclohexan-1-one
CID 102124069
2-amino-5-butyl-5-methyl-1,3-oxazol-4-one
CID 131091998
5,5-diheptyl-4,4-dimethyloxolan-2-one
CID 10781290

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-1-butyl-5-methyl-6-oxabicyclo[3.2.0]heptane-2,7-dione?
The IUPAC name of (1R,5R)-1-butyl-5-methyl-6-oxabicyclo[3.2.0]heptane-2,7-dione (CID 101035014) is (1R,5R)-1-butyl-5-methyl-6-oxabicyclo[3.2.0]heptane-2,7-dione.
What is the SMILES notation for (1R,5R)-1-butyl-5-methyl-6-oxabicyclo[3.2.0]heptane-2,7-dione?
The canonical SMILES for (1R,5R)-1-butyl-5-methyl-6-oxabicyclo[3.2.0]heptane-2,7-dione is CCCC[C@]12C(=O)CC[C@@]1(C)OC2=O.
What is the InChIKey of (1R,5R)-1-butyl-5-methyl-6-oxabicyclo[3.2.0]heptane-2,7-dione?
The InChIKey is XYTLBRANYHSBBR-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-4-6-11-8(12)5-7-10(11,2)14-9(11)13/h3-7H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of (1R,5R)-1-butyl-5-methyl-6-oxabicyclo[3.2.0]heptane-2,7-dione?
(1R,5R)-1-butyl-5-methyl-6-oxabicyclo[3.2.0]heptane-2,7-dione has a molecular weight of 196.25 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-1-butyl-5-methyl-6-oxabicyclo[3.2.0]heptane-2,7-dione is sourced from PubChem (CID 101035014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).