2-methyl-3-[2-(3-methylbutoxymethyl)butyl]oxirane

C13H26O2 — CID 89324622

IUPAC2-methyl-3-[2-(3-methylbutoxymethyl)butyl]oxirane
SMILESCCC(COCCC(C)C)CC1OC1C
InChIInChI=1S/C13H26O2/c1-5-12(8-13-11(4)15-13)9-14-7-6-10(2)3/h10-13H,5-9H2,1-4H3
InChIKeyHVCJCKWASSDADU-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.25
Rot. Bonds8

About 2-methyl-3-[2-(3-methylbutoxymethyl)butyl]oxirane

2-methyl-3-[2-(3-methylbutoxymethyl)butyl]oxirane (PubChem CID 89324622) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 2-methyl-3-[2-(3-methylbutoxymethyl)butyl]oxirane.

Molecular Properties

Compound Name2-methyl-3-[2-(3-methylbutoxymethyl)butyl]oxirane
PubChem CID89324622
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name2-methyl-3-[2-(3-methylbutoxymethyl)butyl]oxirane
SMILESCCC(COCCC(C)C)CC1OC1C
InChIInChI=1S/C13H26O2/c1-5-12(8-13-11(4)15-13)9-14-7-6-10(2)3/h10-13H,5-9H2,1-4H3
InChIKeyHVCJCKWASSDADU-UHFFFAOYSA-N
XLogP3.25
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methyl-3-[2-(3-methylbutoxymethyl)butyl]oxirane?
The IUPAC name of 2-methyl-3-[2-(3-methylbutoxymethyl)butyl]oxirane (CID 89324622) is 2-methyl-3-[2-(3-methylbutoxymethyl)butyl]oxirane.
What is the SMILES notation for 2-methyl-3-[2-(3-methylbutoxymethyl)butyl]oxirane?
The canonical SMILES for 2-methyl-3-[2-(3-methylbutoxymethyl)butyl]oxirane is CCC(COCCC(C)C)CC1OC1C.
What is the InChIKey of 2-methyl-3-[2-(3-methylbutoxymethyl)butyl]oxirane?
The InChIKey is HVCJCKWASSDADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-5-12(8-13-11(4)15-13)9-14-7-6-10(2)3/h10-13H,5-9H2,1-4H3.
What are the key properties of 2-methyl-3-[2-(3-methylbutoxymethyl)butyl]oxirane?
2-methyl-3-[2-(3-methylbutoxymethyl)butyl]oxirane has a molecular weight of 214.35 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(3-methylbutoxymethyl)butyl]oxirane is sourced from PubChem (CID 89324622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).