1-hexanoyl-3-oxabicyclo[3.1.0]hexan-2-one

C11H16O3 — CID 156582710

IUPAC1-hexanoyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCCCCCC(=O)C12CC1COC2=O
InChIInChI=1S/C11H16O3/c1-2-3-4-5-9(12)11-6-8(11)7-14-10(11)13/h8H,2-7H2,1H3
InChIKeyFIIPCCRWGGAXPF-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.70
Rot. Bonds5

About 1-hexanoyl-3-oxabicyclo[3.1.0]hexan-2-one

1-hexanoyl-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 156582710) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-hexanoyl-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name1-hexanoyl-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID156582710
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name1-hexanoyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCCCCCC(=O)C12CC1COC2=O
InChIInChI=1S/C11H16O3/c1-2-3-4-5-9(12)11-6-8(11)7-14-10(11)13/h8H,2-7H2,1H3
InChIKeyFIIPCCRWGGAXPF-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexanoyl-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 1-hexanoyl-3-oxabicyclo[3.1.0]hexan-2-one (CID 156582710) is 1-hexanoyl-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 1-hexanoyl-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 1-hexanoyl-3-oxabicyclo[3.1.0]hexan-2-one is CCCCCC(=O)C12CC1COC2=O.
What is the InChIKey of 1-hexanoyl-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is FIIPCCRWGGAXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-3-4-5-9(12)11-6-8(11)7-14-10(11)13/h8H,2-7H2,1H3.
What are the key properties of 1-hexanoyl-3-oxabicyclo[3.1.0]hexan-2-one?
1-hexanoyl-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 196.25 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexanoyl-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 156582710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).