(1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate

C12H24O3 — CID 20767513

IUPAC(1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate
SMILESCCOC(OC(=O)C(C)(C)CC)C(C)C
InChIInChI=1S/C12H24O3/c1-7-12(5,6)11(13)15-10(9(3)4)14-8-2/h9-10H,7-8H2,1-6H3
InChIKeyFZMLCDKQTHGSEL-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.98
Rot. Bonds6

About (1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate

(1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate (PubChem CID 20767513) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is (1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate
PubChem CID20767513
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name(1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate
SMILESCCOC(OC(=O)C(C)(C)CC)C(C)C
InChIInChI=1S/C12H24O3/c1-7-12(5,6)11(13)15-10(9(3)4)14-8-2/h9-10H,7-8H2,1-6H3
InChIKeyFZMLCDKQTHGSEL-UHFFFAOYSA-N
XLogP2.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-ethoxypropyl 2,2-dimethylbutanoate
CID 20767514
[1-(2-adamantyloxy)-2-methylpropyl] 2,2-dimethylbutanoate
CID 59349981
2-ethoxypropyl 2,2-dimethylbutanoate
CID 177277307
1-[3-[1-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate
CID 59687798
2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;heptan-4-yl 2,2-dimethylbutanoate
CID 90733921
1-[1-[1-[1-[1-[1-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl 2,2-dimethylbutanoate
CID 118699213
(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethyl] 2,2-dimethylbutanoate
CID 90707424
(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 91016179
2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;nonan-5-yl 2,2-dimethylbutanoate
CID 123270925
3-methylpentan-3-yl 2,2-dimethylbutanoate
CID 22895611
1,1,1,3,3-pentafluoropropan-2-yl 2,2-dimethylbutanoate
CID 58984108
[4-(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate
CID 58040859

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate?
The IUPAC name of (1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate (CID 20767513) is (1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate?
The canonical SMILES for (1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate is CCOC(OC(=O)C(C)(C)CC)C(C)C.
What is the InChIKey of (1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate?
The InChIKey is FZMLCDKQTHGSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-7-12(5,6)11(13)15-10(9(3)4)14-8-2/h9-10H,7-8H2,1-6H3.
What are the key properties of (1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate?
(1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate has a molecular weight of 216.32 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 20767513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).