ethyl 2,2-dimethylbutanoate

C8H16O2 — CID 12647075

IUPACethyl 2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)CC
InChIInChI=1S/C8H16O2/c1-5-8(3,4)7(9)10-6-2/h5-6H2,1-4H3
InChIKeyYKDCATRNPVJHMY-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.99
Rot. Bonds3

About ethyl 2,2-dimethylbutanoate

ethyl 2,2-dimethylbutanoate (PubChem CID 12647075) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2,2-dimethylbutanoate
PubChem CID12647075
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Nameethyl 2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)CC
InChIInChI=1S/C8H16O2/c1-5-8(3,4)7(9)10-6-2/h5-6H2,1-4H3
InChIKeyYKDCATRNPVJHMY-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethylbutanoate?
The IUPAC name of ethyl 2,2-dimethylbutanoate (CID 12647075) is ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for ethyl 2,2-dimethylbutanoate?
The canonical SMILES for ethyl 2,2-dimethylbutanoate is CCOC(=O)C(C)(C)CC.
What is the InChIKey of ethyl 2,2-dimethylbutanoate?
The InChIKey is YKDCATRNPVJHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-5-8(3,4)7(9)10-6-2/h5-6H2,1-4H3.
What are the key properties of ethyl 2,2-dimethylbutanoate?
ethyl 2,2-dimethylbutanoate has a molecular weight of 144.21 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 12647075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).