(1R,4R,6R)-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one

C10H16O3 — CID 125475771

IUPAC(1R,4R,6R)-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one
SMILESCCCCC[C@@H]1C[C@H]2O[C@H]2C(=O)O1
InChIInChI=1S/C10H16O3/c1-2-3-4-5-7-6-8-9(13-8)10(11)12-7/h7-9H,2-6H2,1H3/t7-,8-,9-/m1/s1
InChIKeyYIUKPFUMCVZLKK-IWSPIJDZSA-N
MW184.23 g/mol
LogP1.65
Rot. Bonds4

About (1R,4R,6R)-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one

(1R,4R,6R)-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one (PubChem CID 125475771) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (1R,4R,6R)-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1R,4R,6R)-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one
PubChem CID125475771
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(1R,4R,6R)-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one
SMILESCCCCC[C@@H]1C[C@H]2O[C@H]2C(=O)O1
InChIInChI=1S/C10H16O3/c1-2-3-4-5-7-6-8-9(13-8)10(11)12-7/h7-9H,2-6H2,1H3/t7-,8-,9-/m1/s1
InChIKeyYIUKPFUMCVZLKK-IWSPIJDZSA-N
XLogP1.65
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1R,4R,6R)-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1R,4R,6R)-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one (CID 125475771) is (1R,4R,6R)-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1R,4R,6R)-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1R,4R,6R)-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one is CCCCC[C@@H]1C[C@H]2O[C@H]2C(=O)O1.
What is the InChIKey of (1R,4R,6R)-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one?
The InChIKey is YIUKPFUMCVZLKK-IWSPIJDZSA-N. The full InChI is InChI=1S/C10H16O3/c1-2-3-4-5-7-6-8-9(13-8)10(11)12-7/h7-9H,2-6H2,1H3/t7-,8-,9-/m1/s1.
What are the key properties of (1R,4R,6R)-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one?
(1R,4R,6R)-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one has a molecular weight of 184.23 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6R)-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 125475771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).