3-(oxiran-2-yl)propyl 2,2-dimethylbutanoate

C11H20O3 — CID 134393945

IUPAC3-(oxiran-2-yl)propyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCC1CO1
InChIInChI=1S/C11H20O3/c1-4-11(2,3)10(12)13-7-5-6-9-8-14-9/h9H,4-8H2,1-3H3
InChIKeyJPEJEMGWTVISOF-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.14
Rot. Bonds6

About 3-(oxiran-2-yl)propyl 2,2-dimethylbutanoate

3-(oxiran-2-yl)propyl 2,2-dimethylbutanoate (PubChem CID 134393945) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 3-(oxiran-2-yl)propyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name3-(oxiran-2-yl)propyl 2,2-dimethylbutanoate
PubChem CID134393945
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name3-(oxiran-2-yl)propyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCC1CO1
InChIInChI=1S/C11H20O3/c1-4-11(2,3)10(12)13-7-5-6-9-8-14-9/h9H,4-8H2,1-3H3
InChIKeyJPEJEMGWTVISOF-UHFFFAOYSA-N
XLogP2.14
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.14
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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Related Compounds

2-(oxiran-2-ylmethoxy)ethyl 2,2-dimethylbutanoate
CID 21349115
5-(2-oxo-1,3-dioxolan-4-yl)pentyl 2,2-dimethylbutanoate
CID 59566554
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
pentyl 2,2-dimethylbutanoate
CID 59940538
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 174345875
3-sulfanylpropyl 2,2-dimethylbutanoate
CID 89322969
tridecyl 2,2-dimethylbutanoate
CID 59651442
4-oxopentyl 2,2-dimethylbutanoate
CID 167427927
(4-methyl-4-trimethylsilylpentyl) 2,2-dimethylbutanoate
CID 22889670
3-formyloxypropyl 2,2-dimethylbutanoate
CID 88578941
3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 2,2-dimethylbutanoate
CID 140829607

Frequently Asked Questions

What is the IUPAC name of 3-(oxiran-2-yl)propyl 2,2-dimethylbutanoate?
The IUPAC name of 3-(oxiran-2-yl)propyl 2,2-dimethylbutanoate (CID 134393945) is 3-(oxiran-2-yl)propyl 2,2-dimethylbutanoate.
What is the SMILES notation for 3-(oxiran-2-yl)propyl 2,2-dimethylbutanoate?
The canonical SMILES for 3-(oxiran-2-yl)propyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCC1CO1.
What is the InChIKey of 3-(oxiran-2-yl)propyl 2,2-dimethylbutanoate?
The InChIKey is JPEJEMGWTVISOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-4-11(2,3)10(12)13-7-5-6-9-8-14-9/h9H,4-8H2,1-3H3.
What are the key properties of 3-(oxiran-2-yl)propyl 2,2-dimethylbutanoate?
3-(oxiran-2-yl)propyl 2,2-dimethylbutanoate has a molecular weight of 200.28 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxiran-2-yl)propyl 2,2-dimethylbutanoate is sourced from PubChem (CID 134393945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).