1-pentyl-3,6-dioxabicyclo[3.1.0]hexane

C9H16O2 — CID 12022127

IUPAC1-pentyl-3,6-dioxabicyclo[3.1.0]hexane
SMILESCCCCCC12COCC1O2
InChIInChI=1S/C9H16O2/c1-2-3-4-5-9-7-10-6-8(9)11-9/h8H,2-7H2,1H3
InChIKeyRDBDAKCTIYIZMT-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.73
Rot. Bonds4

About 1-pentyl-3,6-dioxabicyclo[3.1.0]hexane

1-pentyl-3,6-dioxabicyclo[3.1.0]hexane (PubChem CID 12022127) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 1-pentyl-3,6-dioxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1-pentyl-3,6-dioxabicyclo[3.1.0]hexane
PubChem CID12022127
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name1-pentyl-3,6-dioxabicyclo[3.1.0]hexane
SMILESCCCCCC12COCC1O2
InChIInChI=1S/C9H16O2/c1-2-3-4-5-9-7-10-6-8(9)11-9/h8H,2-7H2,1H3
InChIKeyRDBDAKCTIYIZMT-UHFFFAOYSA-N
XLogP1.73
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.73
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-3,6-dioxabicyclo[3.1.0]hexane?
The IUPAC name of 1-pentyl-3,6-dioxabicyclo[3.1.0]hexane (CID 12022127) is 1-pentyl-3,6-dioxabicyclo[3.1.0]hexane.
What is the SMILES notation for 1-pentyl-3,6-dioxabicyclo[3.1.0]hexane?
The canonical SMILES for 1-pentyl-3,6-dioxabicyclo[3.1.0]hexane is CCCCCC12COCC1O2.
What is the InChIKey of 1-pentyl-3,6-dioxabicyclo[3.1.0]hexane?
The InChIKey is RDBDAKCTIYIZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-2-3-4-5-9-7-10-6-8(9)11-9/h8H,2-7H2,1H3.
What are the key properties of 1-pentyl-3,6-dioxabicyclo[3.1.0]hexane?
1-pentyl-3,6-dioxabicyclo[3.1.0]hexane has a molecular weight of 156.22 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3,6-dioxabicyclo[3.1.0]hexane is sourced from PubChem (CID 12022127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).