2-[2-[4-(1-cyclopropyl-2-methylbutan-2-yl)oxybutoxy]-2-methylbutyl]oxirane

C19H36O3 — CID 166899086

IUPAC2-[2-[4-(1-cyclopropyl-2-methylbutan-2-yl)oxybutoxy]-2-methylbutyl]oxirane
SMILESCCC(C)(CC1CC1)OCCCCOC(C)(CC)CC1CO1
InChIInChI=1S/C19H36O3/c1-5-18(3,13-16-9-10-16)21-11-7-8-12-22-19(4,6-2)14-17-15-20-17/h16-17H,5-15H2,1-4H3
InChIKeyLQAZZALZYCPARZ-UHFFFAOYSA-N
MW312.49 g/mol
LogP4.73
Rot. Bonds13

About 2-[2-[4-(1-cyclopropyl-2-methylbutan-2-yl)oxybutoxy]-2-methylbutyl]oxirane

2-[2-[4-(1-cyclopropyl-2-methylbutan-2-yl)oxybutoxy]-2-methylbutyl]oxirane (PubChem CID 166899086) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is 2-[2-[4-(1-cyclopropyl-2-methylbutan-2-yl)oxybutoxy]-2-methylbutyl]oxirane.

Molecular Properties

Compound Name2-[2-[4-(1-cyclopropyl-2-methylbutan-2-yl)oxybutoxy]-2-methylbutyl]oxirane
PubChem CID166899086
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Name2-[2-[4-(1-cyclopropyl-2-methylbutan-2-yl)oxybutoxy]-2-methylbutyl]oxirane
SMILESCCC(C)(CC1CC1)OCCCCOC(C)(CC)CC1CO1
InChIInChI=1S/C19H36O3/c1-5-18(3,13-16-9-10-16)21-11-7-8-12-22-19(4,6-2)14-17-15-20-17/h16-17H,5-15H2,1-4H3
InChIKeyLQAZZALZYCPARZ-UHFFFAOYSA-N
XLogP4.73
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.49
LogP ≤ 54.73
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1-cyclopropyl-2-methylbutan-2-yl)oxybutoxy]-2-methylbutyl]oxirane?
The IUPAC name of 2-[2-[4-(1-cyclopropyl-2-methylbutan-2-yl)oxybutoxy]-2-methylbutyl]oxirane (CID 166899086) is 2-[2-[4-(1-cyclopropyl-2-methylbutan-2-yl)oxybutoxy]-2-methylbutyl]oxirane.
What is the SMILES notation for 2-[2-[4-(1-cyclopropyl-2-methylbutan-2-yl)oxybutoxy]-2-methylbutyl]oxirane?
The canonical SMILES for 2-[2-[4-(1-cyclopropyl-2-methylbutan-2-yl)oxybutoxy]-2-methylbutyl]oxirane is CCC(C)(CC1CC1)OCCCCOC(C)(CC)CC1CO1.
What is the InChIKey of 2-[2-[4-(1-cyclopropyl-2-methylbutan-2-yl)oxybutoxy]-2-methylbutyl]oxirane?
The InChIKey is LQAZZALZYCPARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3/c1-5-18(3,13-16-9-10-16)21-11-7-8-12-22-19(4,6-2)14-17-15-20-17/h16-17H,5-15H2,1-4H3.
What are the key properties of 2-[2-[4-(1-cyclopropyl-2-methylbutan-2-yl)oxybutoxy]-2-methylbutyl]oxirane?
2-[2-[4-(1-cyclopropyl-2-methylbutan-2-yl)oxybutoxy]-2-methylbutyl]oxirane has a molecular weight of 312.49 g/mol, XLogP of 4.73, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1-cyclopropyl-2-methylbutan-2-yl)oxybutoxy]-2-methylbutyl]oxirane is sourced from PubChem (CID 166899086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).