1-pentyl-6-oxabicyclo[3.1.0]hexan-2-one

C10H16O2 — CID 19089413

IUPAC1-pentyl-6-oxabicyclo[3.1.0]hexan-2-one
SMILESCCCCCC12OC1CCC2=O
InChIInChI=1S/C10H16O2/c1-2-3-4-7-10-8(11)5-6-9(10)12-10/h9H,2-7H2,1H3
InChIKeyRGSGNYHHKKWKEB-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.07
Rot. Bonds4

About 1-pentyl-6-oxabicyclo[3.1.0]hexan-2-one

1-pentyl-6-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 19089413) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-pentyl-6-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name1-pentyl-6-oxabicyclo[3.1.0]hexan-2-one
PubChem CID19089413
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1-pentyl-6-oxabicyclo[3.1.0]hexan-2-one
SMILESCCCCCC12OC1CCC2=O
InChIInChI=1S/C10H16O2/c1-2-3-4-7-10-8(11)5-6-9(10)12-10/h9H,2-7H2,1H3
InChIKeyRGSGNYHHKKWKEB-UHFFFAOYSA-N
XLogP2.07
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-pentyl-6-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 1-pentyl-6-oxabicyclo[3.1.0]hexan-2-one (CID 19089413) is 1-pentyl-6-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 1-pentyl-6-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 1-pentyl-6-oxabicyclo[3.1.0]hexan-2-one is CCCCCC12OC1CCC2=O.
What is the InChIKey of 1-pentyl-6-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is RGSGNYHHKKWKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-2-3-4-7-10-8(11)5-6-9(10)12-10/h9H,2-7H2,1H3.
What are the key properties of 1-pentyl-6-oxabicyclo[3.1.0]hexan-2-one?
1-pentyl-6-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 168.24 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-6-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 19089413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).