3-butan-2-yl-7-oxabicyclo[4.1.0]heptane;2-(butoxymethyl)oxirane;2-butoxyoxirane;3-propyl-7-oxabicyclo[4.1.0]heptane

C32H60O6 — CID 160734586

IUPAC3-butan-2-yl-7-oxabicyclo[4.1.0]heptane;2-(butoxymethyl)oxirane;2-butoxyoxirane;3-propyl-7-oxabicyclo[4.1.0]heptane
SMILESCCC(C)C1CCC2OC2C1.CCCC1CCC2OC2C1.CCCCOC1CO1.CCCCOCC1CO1
InChIInChI=1S/C10H18O.C9H16O.C7H14O2.C6H12O2/c1-3-7(2)8-4-5-9-10(6-8)11-9;1-2-3-7-4-5-8-9(6-7)10-8;1-2-3-4-8-5-7-6-9-7;1-2-3-4-7-6-5-8-6/h7-10H,3-6H2,1-2H3;7-9H,2-6H2,1H3;7H,2-6H2,1H3;6H,2-5H2,1H3
InChIKeyRUUAMTTWBITVIA-UHFFFAOYSA-N
MW540.83 g/mol
LogP7.32
Rot. Bonds13

About 3-butan-2-yl-7-oxabicyclo[4.1.0]heptane;2-(butoxymethyl)oxirane;2-butoxyoxirane;3-propyl-7-oxabicyclo[4.1.0]heptane

3-butan-2-yl-7-oxabicyclo[4.1.0]heptane;2-(butoxymethyl)oxirane;2-butoxyoxirane;3-propyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 160734586) has the molecular formula C32H60O6 and a molecular weight of 540.83 g/mol. Its IUPAC name is 3-butan-2-yl-7-oxabicyclo[4.1.0]heptane;2-(butoxymethyl)oxirane;2-butoxyoxirane;3-propyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-butan-2-yl-7-oxabicyclo[4.1.0]heptane;2-(butoxymethyl)oxirane;2-butoxyoxirane;3-propyl-7-oxabicyclo[4.1.0]heptane
PubChem CID160734586
Molecular FormulaC32H60O6
Molecular Weight540.83 g/mol
Exact Mass540.44
IUPAC Name3-butan-2-yl-7-oxabicyclo[4.1.0]heptane;2-(butoxymethyl)oxirane;2-butoxyoxirane;3-propyl-7-oxabicyclo[4.1.0]heptane
SMILESCCC(C)C1CCC2OC2C1.CCCC1CCC2OC2C1.CCCCOC1CO1.CCCCOCC1CO1
InChIInChI=1S/C10H18O.C9H16O.C7H14O2.C6H12O2/c1-3-7(2)8-4-5-9-10(6-8)11-9;1-2-3-7-4-5-8-9(6-7)10-8;1-2-3-4-8-5-7-6-9-7;1-2-3-4-7-6-5-8-6/h7-10H,3-6H2,1-2H3;7-9H,2-6H2,1H3;7H,2-6H2,1H3;6H,2-5H2,1H3
InChIKeyRUUAMTTWBITVIA-UHFFFAOYSA-N
XLogP7.32
TPSA68.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.83
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-butan-2-yl-7-oxabicyclo[4.1.0]heptane;2-(butoxymethyl)oxirane;2-butoxyoxirane;3-propyl-7-oxabicyclo[4.1.0]heptane with MolForge

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Related Compounds

2-(butoxymethyl)oxirane;2-nonyloxirane;2-pentyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane
CID 160512073
2-(propoxymethyl)oxirane;3-propyl-7-oxabicyclo[4.1.0]heptane
CID 158695451
4-(butoxymethyl)-1,3-dioxolan-2-one;2-(butoxymethyl)oxirane;3-propyl-7-oxabicyclo[4.1.0]heptane
CID 158931989
1-butan-2-yl-3-propylcyclopentane
CID 123336585
4-butan-2-yl-1-methyl-7-oxabicyclo[4.1.0]heptane;2-(butoxymethyl)oxirane;3-propylbicyclo[4.1.0]heptane;6-propyltricyclo[3.2.1.02,4]octane
CID 160712275
CID 166063430
CID 166063430
2-[2,4-bis[2-[dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silyl]ethyl]cyclohexyl]ethyl-dimethyl-[3-(oxiran-2-ylmethoxy)propyl]silane
CID 58891764
2-(pentoxymethyl)oxirane
CID 160890113
[3,4-dimethyl-1-(7-oxabicyclo[4.1.0]heptan-3-yl)-4-trimethylsilyloxypentan-3-yl]-trimethylsilane;[2,3-dimethyl-6-(oxiran-2-ylmethoxy)-3-trimethylsilylhexan-2-yl]oxy-trimethylsilane
CID 91582955
tributoxy-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)propyl]silane
CID 22169291
2-(hexoxymethyl)oxirane;2-(pentoxymethyl)oxirane
CID 159895637
2-(tricosoxymethyl)oxirane
CID 57227005

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-7-oxabicyclo[4.1.0]heptane;2-(butoxymethyl)oxirane;2-butoxyoxirane;3-propyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-butan-2-yl-7-oxabicyclo[4.1.0]heptane;2-(butoxymethyl)oxirane;2-butoxyoxirane;3-propyl-7-oxabicyclo[4.1.0]heptane (CID 160734586) is 3-butan-2-yl-7-oxabicyclo[4.1.0]heptane;2-(butoxymethyl)oxirane;2-butoxyoxirane;3-propyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-butan-2-yl-7-oxabicyclo[4.1.0]heptane;2-(butoxymethyl)oxirane;2-butoxyoxirane;3-propyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-butan-2-yl-7-oxabicyclo[4.1.0]heptane;2-(butoxymethyl)oxirane;2-butoxyoxirane;3-propyl-7-oxabicyclo[4.1.0]heptane is CCC(C)C1CCC2OC2C1.CCCC1CCC2OC2C1.CCCCOC1CO1.CCCCOCC1CO1.
What is the InChIKey of 3-butan-2-yl-7-oxabicyclo[4.1.0]heptane;2-(butoxymethyl)oxirane;2-butoxyoxirane;3-propyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is RUUAMTTWBITVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O.C9H16O.C7H14O2.C6H12O2/c1-3-7(2)8-4-5-9-10(6-8)11-9;1-2-3-7-4-5-8-9(6-7)10-8;1-2-3-4-8-5-7-6-9-7;1-2-3-4-7-6-5-8-6/h7-10H,3-6H2,1-2H3;7-9H,2-6H2,1H3;7H,2-6H2,1H3;6H,2-5H2,1H3.
What are the key properties of 3-butan-2-yl-7-oxabicyclo[4.1.0]heptane;2-(butoxymethyl)oxirane;2-butoxyoxirane;3-propyl-7-oxabicyclo[4.1.0]heptane?
3-butan-2-yl-7-oxabicyclo[4.1.0]heptane;2-(butoxymethyl)oxirane;2-butoxyoxirane;3-propyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 540.83 g/mol, XLogP of 7.32, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-7-oxabicyclo[4.1.0]heptane;2-(butoxymethyl)oxirane;2-butoxyoxirane;3-propyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 160734586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).