ethyl 2-tert-butyl-3,3-dimethylbutanoate

C12H24O2 — CID 523551

IUPACethyl 2-tert-butyl-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H24O2/c1-8-14-10(13)9(11(2,3)4)12(5,6)7/h9H,8H2,1-7H3
InChIKeyVNYNVYALAACENJ-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.26
Rot. Bonds2

About ethyl 2-tert-butyl-3,3-dimethylbutanoate

ethyl 2-tert-butyl-3,3-dimethylbutanoate (PubChem CID 523551) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is ethyl 2-tert-butyl-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-tert-butyl-3,3-dimethylbutanoate
PubChem CID523551
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Nameethyl 2-tert-butyl-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H24O2/c1-8-14-10(13)9(11(2,3)4)12(5,6)7/h9H,8H2,1-7H3
InChIKeyVNYNVYALAACENJ-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-tert-butyl-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-tert-butyl-3,3-dimethylbutanoate (CID 523551) is ethyl 2-tert-butyl-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-tert-butyl-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-tert-butyl-3,3-dimethylbutanoate is CCOC(=O)C(C(C)(C)C)C(C)(C)C.
What is the InChIKey of ethyl 2-tert-butyl-3,3-dimethylbutanoate?
The InChIKey is VNYNVYALAACENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-8-14-10(13)9(11(2,3)4)12(5,6)7/h9H,8H2,1-7H3.
What are the key properties of ethyl 2-tert-butyl-3,3-dimethylbutanoate?
ethyl 2-tert-butyl-3,3-dimethylbutanoate has a molecular weight of 200.32 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-tert-butyl-3,3-dimethylbutanoate is sourced from PubChem (CID 523551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).