methane;1-(oxiran-2-yl)ethyl 2,2-dimethylbutanoate

C14H34O3 — CID 158040827

IUPACmethane;1-(oxiran-2-yl)ethyl 2,2-dimethylbutanoate
SMILESC.C.C.C.CCC(C)(C)C(=O)OC(C)C1CO1
InChIInChI=1S/C10H18O3.4CH4/c1-5-10(3,4)9(11)13-7(2)8-6-12-8;;;;/h7-8H,5-6H2,1-4H3;4*1H4
InChIKeyFIIHDHDKPDFGCK-UHFFFAOYSA-N
MW250.42 g/mol
LogP4.30
Rot. Bonds4

About methane;1-(oxiran-2-yl)ethyl 2,2-dimethylbutanoate

methane;1-(oxiran-2-yl)ethyl 2,2-dimethylbutanoate (PubChem CID 158040827) has the molecular formula C14H34O3 and a molecular weight of 250.42 g/mol. Its IUPAC name is methane;1-(oxiran-2-yl)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namemethane;1-(oxiran-2-yl)ethyl 2,2-dimethylbutanoate
PubChem CID158040827
Molecular FormulaC14H34O3
Molecular Weight250.42 g/mol
Exact Mass250.25
IUPAC Namemethane;1-(oxiran-2-yl)ethyl 2,2-dimethylbutanoate
SMILESC.C.C.C.CCC(C)(C)C(=O)OC(C)C1CO1
InChIInChI=1S/C10H18O3.4CH4/c1-5-10(3,4)9(11)13-7(2)8-6-12-8;;;;/h7-8H,5-6H2,1-4H3;4*1H4
InChIKeyFIIHDHDKPDFGCK-UHFFFAOYSA-N
XLogP4.30
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.42
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-methyl 6-O-[1-(oxiran-2-yl)ethyl] 2-(3,3-dimethylpentyl)-2,5,5-trimethylhexanedioate
CID 59975037
bis[1-(oxiran-2-yl)ethyl] benzene-1,4-dicarboxylate
CID 142714032
1-(3,4-dimethoxy-3,4-dimethylcyclohexyl)ethyl 2,2-dimethylbutanoate
CID 164729473
1-(2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)ethyl 2,2-dimethylbutanoate
CID 59566556
2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;heptan-4-yl 2,2-dimethylbutanoate
CID 90733921
(1,2,6-trimethylpiperidin-4-yl) 2,2-dimethylbutanoate
CID 58545307
(1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate
CID 20767513
1-[3-[1-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate
CID 59687798
methane;methyl 2,2-dimethylbutanoate
CID 161256043
1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
CID 59805445
3-(oxiran-2-yl)propyl 2,2-dimethylbutanoate
CID 134393945
2-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate
CID 71100977

Frequently Asked Questions

What is the IUPAC name of methane;1-(oxiran-2-yl)ethyl 2,2-dimethylbutanoate?
The IUPAC name of methane;1-(oxiran-2-yl)ethyl 2,2-dimethylbutanoate (CID 158040827) is methane;1-(oxiran-2-yl)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for methane;1-(oxiran-2-yl)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for methane;1-(oxiran-2-yl)ethyl 2,2-dimethylbutanoate is C.C.C.C.CCC(C)(C)C(=O)OC(C)C1CO1.
What is the InChIKey of methane;1-(oxiran-2-yl)ethyl 2,2-dimethylbutanoate?
The InChIKey is FIIHDHDKPDFGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3.4CH4/c1-5-10(3,4)9(11)13-7(2)8-6-12-8;;;;/h7-8H,5-6H2,1-4H3;4*1H4.
What are the key properties of methane;1-(oxiran-2-yl)ethyl 2,2-dimethylbutanoate?
methane;1-(oxiran-2-yl)ethyl 2,2-dimethylbutanoate has a molecular weight of 250.42 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-(oxiran-2-yl)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 158040827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).