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

C8H10O3 — CID 156582707

IUPAC1-propanoyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCCC(=O)C12CC1COC2=O
InChIInChI=1S/C8H10O3/c1-2-6(9)8-3-5(8)4-11-7(8)10/h5H,2-4H2,1H3
InChIKeySQBSTGZVCWYMPV-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.53
Rot. Bonds2

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

1-propanoyl-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 156582707) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 1-propanoyl-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name1-propanoyl-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID156582707
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name1-propanoyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCCC(=O)C12CC1COC2=O
InChIInChI=1S/C8H10O3/c1-2-6(9)8-3-5(8)4-11-7(8)10/h5H,2-4H2,1H3
InChIKeySQBSTGZVCWYMPV-UHFFFAOYSA-N
XLogP0.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propanoyl-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 1-propanoyl-3-oxabicyclo[3.1.0]hexan-2-one (CID 156582707) is 1-propanoyl-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 1-propanoyl-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 1-propanoyl-3-oxabicyclo[3.1.0]hexan-2-one is CCC(=O)C12CC1COC2=O.
What is the InChIKey of 1-propanoyl-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is SQBSTGZVCWYMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-2-6(9)8-3-5(8)4-11-7(8)10/h5H,2-4H2,1H3.
What are the key properties of 1-propanoyl-3-oxabicyclo[3.1.0]hexan-2-one?
1-propanoyl-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 154.16 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propanoyl-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 156582707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).