2-(butoxymethyl)oxirane;2-nonyloxirane;2-pentyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane

C34H66O5 — CID 160512073

IUPAC2-(butoxymethyl)oxirane;2-nonyloxirane;2-pentyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane
SMILESCCCC1CCC2OC2C1.CCCCCC1CO1.CCCCCCCCCC1CO1.CCCCOCC1CO1
InChIInChI=1S/C11H22O.C9H16O.C7H14O2.C7H14O/c1-2-3-4-5-6-7-8-9-11-10-12-11;1-2-3-7-4-5-8-9(6-7)10-8;1-2-3-4-8-5-7-6-9-7;1-2-3-4-5-7-6-8-7/h11H,2-10H2,1H3;7-9H,2-6H2,1H3;7H,2-6H2,1H3;7H,2-6H2,1H3
InChIKeyQTEFKBAAUIGTQR-UHFFFAOYSA-N
MW554.90 g/mol
LogP9.05
Rot. Bonds19

About 2-(butoxymethyl)oxirane;2-nonyloxirane;2-pentyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane

2-(butoxymethyl)oxirane;2-nonyloxirane;2-pentyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 160512073) has the molecular formula C34H66O5 and a molecular weight of 554.90 g/mol. Its IUPAC name is 2-(butoxymethyl)oxirane;2-nonyloxirane;2-pentyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name2-(butoxymethyl)oxirane;2-nonyloxirane;2-pentyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane
PubChem CID160512073
Molecular FormulaC34H66O5
Molecular Weight554.90 g/mol
Exact Mass554.49
IUPAC Name2-(butoxymethyl)oxirane;2-nonyloxirane;2-pentyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane
SMILESCCCC1CCC2OC2C1.CCCCCC1CO1.CCCCCCCCCC1CO1.CCCCOCC1CO1
InChIInChI=1S/C11H22O.C9H16O.C7H14O2.C7H14O/c1-2-3-4-5-6-7-8-9-11-10-12-11;1-2-3-7-4-5-8-9(6-7)10-8;1-2-3-4-8-5-7-6-9-7;1-2-3-4-5-7-6-8-7/h11H,2-10H2,1H3;7-9H,2-6H2,1H3;7H,2-6H2,1H3;7H,2-6H2,1H3
InChIKeyQTEFKBAAUIGTQR-UHFFFAOYSA-N
XLogP9.05
TPSA59.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.90
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(butoxymethyl)oxirane;2-nonyloxirane;2-pentyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane with MolForge

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Related Compounds

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
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
2-(decoxymethyl)oxirane;2-(nonoxymethyl)oxirane;2-(octoxymethyl)oxirane
CID 71311396
2-(octoxymethyl)oxirane;2-(tetradecoxymethyl)oxirane
CID 174518537
2-(hexoxymethyl)oxirane;2-(pentoxymethyl)oxirane
CID 159895637
2-(tricosoxymethyl)oxirane
CID 57227005
(2S)-2-(octoxymethyl)oxirane
CID 87274801
2-(4-dodecoxybutyl)oxirane
CID 22900888
CID 166063430
CID 166063430
2-(pentoxymethyl)oxirane
CID 160890113
2-[12-(oxiran-2-yl)dodecoxymethyl]oxirane
CID 141065543

Frequently Asked Questions

What is the IUPAC name of 2-(butoxymethyl)oxirane;2-nonyloxirane;2-pentyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 2-(butoxymethyl)oxirane;2-nonyloxirane;2-pentyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane (CID 160512073) is 2-(butoxymethyl)oxirane;2-nonyloxirane;2-pentyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 2-(butoxymethyl)oxirane;2-nonyloxirane;2-pentyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 2-(butoxymethyl)oxirane;2-nonyloxirane;2-pentyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane is CCCC1CCC2OC2C1.CCCCCC1CO1.CCCCCCCCCC1CO1.CCCCOCC1CO1.
What is the InChIKey of 2-(butoxymethyl)oxirane;2-nonyloxirane;2-pentyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is QTEFKBAAUIGTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O.C9H16O.C7H14O2.C7H14O/c1-2-3-4-5-6-7-8-9-11-10-12-11;1-2-3-7-4-5-8-9(6-7)10-8;1-2-3-4-8-5-7-6-9-7;1-2-3-4-5-7-6-8-7/h11H,2-10H2,1H3;7-9H,2-6H2,1H3;7H,2-6H2,1H3;7H,2-6H2,1H3.
What are the key properties of 2-(butoxymethyl)oxirane;2-nonyloxirane;2-pentyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane?
2-(butoxymethyl)oxirane;2-nonyloxirane;2-pentyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 554.90 g/mol, XLogP of 9.05, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxymethyl)oxirane;2-nonyloxirane;2-pentyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 160512073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).