3-(oxiran-2-ylmethoxy)propyl 2-methylbutanoate

C11H20O4 — CID 164730265

IUPAC3-(oxiran-2-ylmethoxy)propyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCOCC1CO1
InChIInChI=1S/C11H20O4/c1-3-9(2)11(12)14-6-4-5-13-7-10-8-15-10/h9-10H,3-8H2,1-2H3
InChIKeyZSJMTOZIUMXHBU-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.38
Rot. Bonds8

About 3-(oxiran-2-ylmethoxy)propyl 2-methylbutanoate

3-(oxiran-2-ylmethoxy)propyl 2-methylbutanoate (PubChem CID 164730265) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-(oxiran-2-ylmethoxy)propyl 2-methylbutanoate.

Molecular Properties

Compound Name3-(oxiran-2-ylmethoxy)propyl 2-methylbutanoate
PubChem CID164730265
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name3-(oxiran-2-ylmethoxy)propyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCOCC1CO1
InChIInChI=1S/C11H20O4/c1-3-9(2)11(12)14-6-4-5-13-7-10-8-15-10/h9-10H,3-8H2,1-2H3
InChIKeyZSJMTOZIUMXHBU-UHFFFAOYSA-N
XLogP1.38
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

methane;4-(oxiran-2-ylmethoxy)butyl 2-methylbutanoate;N,N,2-trimethylbutanamide
CID 157339114
2-[3-(2-methylbutoxy)propoxymethyl]oxirane
CID 167130751
4-(oxiran-2-ylmethoxy)butyl 2-methylprop-2-enoate;3-(oxiran-2-ylmethoxy)propyl 2-methylprop-2-enoate
CID 158042491
3-[3-[3-[3-[3-[3-[3-[3-(2-methylbutanoyloxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propanoic acid
CID 59017707
(2R)-2-(3-methoxypropoxymethyl)oxirane
CID 130493223
2-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxymethyl]oxirane
CID 91036446
2-(9-methylundecoxymethyl)oxirane
CID 167130784
CID 166063430
CID 166063430
2-(pentoxymethyl)oxirane
CID 160890113
2-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxymethyl]oxirane
CID 130476668
2-[4-[4-[4-[4-[4-[4-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxymethyl]oxirane
CID 130476685
2-[18-(oxiran-2-ylmethoxy)octadecoxymethyl]oxirane
CID 172718038

Frequently Asked Questions

What is the IUPAC name of 3-(oxiran-2-ylmethoxy)propyl 2-methylbutanoate?
The IUPAC name of 3-(oxiran-2-ylmethoxy)propyl 2-methylbutanoate (CID 164730265) is 3-(oxiran-2-ylmethoxy)propyl 2-methylbutanoate.
What is the SMILES notation for 3-(oxiran-2-ylmethoxy)propyl 2-methylbutanoate?
The canonical SMILES for 3-(oxiran-2-ylmethoxy)propyl 2-methylbutanoate is CCC(C)C(=O)OCCCOCC1CO1.
What is the InChIKey of 3-(oxiran-2-ylmethoxy)propyl 2-methylbutanoate?
The InChIKey is ZSJMTOZIUMXHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-3-9(2)11(12)14-6-4-5-13-7-10-8-15-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 3-(oxiran-2-ylmethoxy)propyl 2-methylbutanoate?
3-(oxiran-2-ylmethoxy)propyl 2-methylbutanoate has a molecular weight of 216.28 g/mol, XLogP of 1.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxiran-2-ylmethoxy)propyl 2-methylbutanoate is sourced from PubChem (CID 164730265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).