2-butyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane

C15H28O2 — CID 174908939

IUPAC2-butyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane
SMILESCCCC1CCC2OC2C1.CCCCC1CO1
InChIInChI=1S/C9H16O.C6H12O/c1-2-3-7-4-5-8-9(6-7)10-8;1-2-3-4-6-5-7-6/h7-9H,2-6H2,1H3;6H,2-5H2,1H3
InChIKeyZAZAABIFCACPHT-UHFFFAOYSA-N
MW240.39 g/mol
LogP3.93
Rot. Bonds5

About 2-butyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane

2-butyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 174908939) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 2-butyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name2-butyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane
PubChem CID174908939
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name2-butyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane
SMILESCCCC1CCC2OC2C1.CCCCC1CO1
InChIInChI=1S/C9H16O.C6H12O/c1-2-3-7-4-5-8-9(6-7)10-8;1-2-3-4-6-5-7-6/h7-9H,2-6H2,1H3;6H,2-5H2,1H3
InChIKeyZAZAABIFCACPHT-UHFFFAOYSA-N
XLogP3.93
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Vinyl cyclohexene dioxide
CID 7833
4-Ethylcyclohexene oxide
CID 145736
3-Tert-butyl-7-oxabicyclo[4.1.0]heptane
CID 12575004
7,7'-Dioxa-3,3'-bi(bicyclo[4.1.0]heptane)
CID 18952580
(1S,3R,4S,6R)-3,4-dimethyl-7-oxabicyclo[4.1.0]heptane
CID 59107301
3-(1-Fluoroethyl)-7-oxabicyclo[4.1.0]heptane
CID 88892414
3-Butyl-7-oxabicyclo[4.1.0]heptane
CID 18006713
3-Butan-2-yl-7-oxabicyclo[4.1.0]heptane
CID 20668909
2-Ethyl-7-oxabicyclo(4.1.0)heptane
CID 22924927
2-Propan-2-yl-7-oxabicyclo[4.1.0]heptane
CID 72784711
2-(Cyclopropylmethyl)-7-oxabicyclo[4.1.0]heptane
CID 88875670
3-[(3-Ethylcyclohexyl)methyl]-7-oxabicyclo[4.1.0]heptane
CID 141854417

Frequently Asked Questions

What is the IUPAC name of 2-butyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 2-butyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane (CID 174908939) is 2-butyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 2-butyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 2-butyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane is CCCC1CCC2OC2C1.CCCCC1CO1.
What is the InChIKey of 2-butyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is ZAZAABIFCACPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O.C6H12O/c1-2-3-7-4-5-8-9(6-7)10-8;1-2-3-4-6-5-7-6/h7-9H,2-6H2,1H3;6H,2-5H2,1H3.
What are the key properties of 2-butyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane?
2-butyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 240.39 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 174908939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).