tert-butyl 2-ethyl-2,4-dimethylpentanoate

C13H26O2 — CID 90805514

IUPACtert-butyl 2-ethyl-2,4-dimethylpentanoate
SMILESCCC(C)(CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H26O2/c1-8-13(7,9-10(2)3)11(14)15-12(4,5)6/h10H,8-9H2,1-7H3
InChIKeyUMJYQXQRZWLACM-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.79
Rot. Bonds4

About tert-butyl 2-ethyl-2,4-dimethylpentanoate

tert-butyl 2-ethyl-2,4-dimethylpentanoate (PubChem CID 90805514) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is tert-butyl 2-ethyl-2,4-dimethylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-ethyl-2,4-dimethylpentanoate
PubChem CID90805514
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Nametert-butyl 2-ethyl-2,4-dimethylpentanoate
SMILESCCC(C)(CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H26O2/c1-8-13(7,9-10(2)3)11(14)15-12(4,5)6/h10H,8-9H2,1-7H3
InChIKeyUMJYQXQRZWLACM-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-Butyl peroxy-3,5,5-trimethylhexanoate
CID 114465
2(3H)-Furanone, 3-ethyldihydro-5,5-dimethyl-
CID 12393270
Methyl 2-methyl-2-propylpentanoate
CID 528155
Ethyl 3,3,4-trimethylpentanoate
CID 10012374
4-Ethyl-4,5,5-trimethyloxolan-2-one
CID 14714440
3-Ethyl-3,5,5-trimethyloxolan-2-one
CID 14714443
Ethyl 3,4,4-trimethylpentanoate
CID 545404
Ethyl 2-ethylpentanoate
CID 12772298
1,1-Dimethylpropyl 3,5,5-trimethylperoxyhexanoate
CID 154396
2-Propylpentanoyl 2-propylpentanoate
CID 10923624
Pentanoic acid, 2,4,4-trimethyl-, ethyl ester
CID 11019331
Methyl 2,2,4-trimethylcaproate
CID 21679221

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethyl-2,4-dimethylpentanoate?
The IUPAC name of tert-butyl 2-ethyl-2,4-dimethylpentanoate (CID 90805514) is tert-butyl 2-ethyl-2,4-dimethylpentanoate.
What is the SMILES notation for tert-butyl 2-ethyl-2,4-dimethylpentanoate?
The canonical SMILES for tert-butyl 2-ethyl-2,4-dimethylpentanoate is CCC(C)(CC(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethyl-2,4-dimethylpentanoate?
The InChIKey is UMJYQXQRZWLACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-8-13(7,9-10(2)3)11(14)15-12(4,5)6/h10H,8-9H2,1-7H3.
What are the key properties of tert-butyl 2-ethyl-2,4-dimethylpentanoate?
tert-butyl 2-ethyl-2,4-dimethylpentanoate has a molecular weight of 214.35 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethyl-2,4-dimethylpentanoate is sourced from PubChem (CID 90805514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).