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

C39H70O3 — CID 160712275

IUPAC4-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
SMILESCCC(C)C1CCC2(C)OC2C1.CCCC1CC2CC1C1CC21.CCCC1CCC2CC2C1.CCCCOCC1CO1
InChIInChI=1S/C11H20O.C11H18.C10H18.C7H14O2/c1-4-8(2)9-5-6-11(3)10(7-9)12-11;1-2-3-7-4-8-5-9(7)11-6-10(8)11;1-2-3-8-4-5-9-7-10(9)6-8;1-2-3-4-8-5-7-6-9-7/h8-10H,4-7H2,1-3H3;7-11H,2-6H2,1H3;8-10H,2-7H2,1H3;7H,2-6H2,1H3
InChIKeyRSABXZUBAJBIKT-UHFFFAOYSA-N
MW586.99 g/mol
LogP10.49
Rot. Bonds11

About 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

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 (PubChem CID 160712275) has the molecular formula C39H70O3 and a molecular weight of 586.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID160712275
Molecular FormulaC39H70O3
Molecular Weight586.99 g/mol
Exact Mass586.53
IUPAC Name4-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
SMILESCCC(C)C1CCC2(C)OC2C1.CCCC1CC2CC1C1CC21.CCCC1CCC2CC2C1.CCCCOCC1CO1
InChIInChI=1S/C11H20O.C11H18.C10H18.C7H14O2/c1-4-8(2)9-5-6-11(3)10(7-9)12-11;1-2-3-7-4-8-5-9(7)11-6-10(8)11;1-2-3-8-4-5-9-7-10(9)6-8;1-2-3-4-8-5-7-6-9-7/h8-10H,4-7H2,1-3H3;7-11H,2-6H2,1H3;8-10H,2-7H2,1H3;7H,2-6H2,1H3
InChIKeyRSABXZUBAJBIKT-UHFFFAOYSA-N
XLogP10.49
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.99
LogP ≤ 510.49
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'}

Analyze 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 with MolForge

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Related Compounds

2-(ethoxymethyl)oxirane;3-propylbicyclo[4.1.0]heptane
CID 159848161
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
4-(1-methoxypropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 59735556
2-(butoxymethyl)oxirane;2-nonyloxirane;2-pentyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane
CID 160512073
CID 166063430
CID 166063430
2-(propoxymethyl)oxirane;3-propyl-7-oxabicyclo[4.1.0]heptane
CID 158695451
4-(1-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 155728994
1-butan-2-yl-3-propylcyclopentane
CID 123336585
2-(butoxymethyl)oxirane;2-ethyloxirane;fluoroform;propane
CID 174860691
2-(pentoxymethyl)oxirane
CID 160890113
4-(butoxymethyl)-1,3-dioxolan-2-one;2-(butoxymethyl)oxirane;3-propyl-7-oxabicyclo[4.1.0]heptane
CID 158931989
4-(4-ethyloctyl)-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 143264216

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)C1CCC2(C)OC2C1.CCCC1CC2CC1C1CC21.CCCC1CCC2CC2C1.CCCCOCC1CO1.
What is the InChIKey of 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?
The InChIKey is RSABXZUBAJBIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O.C11H18.C10H18.C7H14O2/c1-4-8(2)9-5-6-11(3)10(7-9)12-11;1-2-3-7-4-8-5-9(7)11-6-10(8)11;1-2-3-8-4-5-9-7-10(9)6-8;1-2-3-4-8-5-7-6-9-7/h8-10H,4-7H2,1-3H3;7-11H,2-6H2,1H3;8-10H,2-7H2,1H3;7H,2-6H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 586.99 g/mol, XLogP of 10.49, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160712275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).