tert-butyl 3,3,4,4-tetramethylpentanoate

C13H26O2 — CID 18731155

IUPACtert-butyl 3,3,4,4-tetramethylpentanoate
SMILESCC(C)(C)OC(=O)CC(C)(C)C(C)(C)C
InChIInChI=1S/C13H26O2/c1-11(2,3)13(7,8)9-10(14)15-12(4,5)6/h9H2,1-8H3
InChIKeyDWVOPYBLHNVJIF-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.79
Rot. Bonds2

About tert-butyl 3,3,4,4-tetramethylpentanoate

tert-butyl 3,3,4,4-tetramethylpentanoate (PubChem CID 18731155) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is tert-butyl 3,3,4,4-tetramethylpentanoate.

Molecular Properties

Compound Nametert-butyl 3,3,4,4-tetramethylpentanoate
PubChem CID18731155
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Nametert-butyl 3,3,4,4-tetramethylpentanoate
SMILESCC(C)(C)OC(=O)CC(C)(C)C(C)(C)C
InChIInChI=1S/C13H26O2/c1-11(2,3)13(7,8)9-10(14)15-12(4,5)6/h9H2,1-8H3
InChIKeyDWVOPYBLHNVJIF-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3,4,4-tetramethylpentanoate?
The IUPAC name of tert-butyl 3,3,4,4-tetramethylpentanoate (CID 18731155) is tert-butyl 3,3,4,4-tetramethylpentanoate.
What is the SMILES notation for tert-butyl 3,3,4,4-tetramethylpentanoate?
The canonical SMILES for tert-butyl 3,3,4,4-tetramethylpentanoate is CC(C)(C)OC(=O)CC(C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl 3,3,4,4-tetramethylpentanoate?
The InChIKey is DWVOPYBLHNVJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-11(2,3)13(7,8)9-10(14)15-12(4,5)6/h9H2,1-8H3.
What are the key properties of tert-butyl 3,3,4,4-tetramethylpentanoate?
tert-butyl 3,3,4,4-tetramethylpentanoate has a molecular weight of 214.35 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3,4,4-tetramethylpentanoate is sourced from PubChem (CID 18731155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).