ethyl 2-(3,3-dimethylbutoxy)butanoate

C12H24O3 — CID 66232205

IUPACethyl 2-(3,3-dimethylbutoxy)butanoate
SMILESCCOC(=O)C(CC)OCCC(C)(C)C
InChIInChI=1S/C12H24O3/c1-6-10(11(13)14-7-2)15-9-8-12(3,4)5/h10H,6-9H2,1-5H3
InChIKeyROMTUYFIWUGBIX-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.78
Rot. Bonds6

About ethyl 2-(3,3-dimethylbutoxy)butanoate

ethyl 2-(3,3-dimethylbutoxy)butanoate (PubChem CID 66232205) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is ethyl 2-(3,3-dimethylbutoxy)butanoate.

Molecular Properties

Compound Nameethyl 2-(3,3-dimethylbutoxy)butanoate
PubChem CID66232205
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Nameethyl 2-(3,3-dimethylbutoxy)butanoate
SMILESCCOC(=O)C(CC)OCCC(C)(C)C
InChIInChI=1S/C12H24O3/c1-6-10(11(13)14-7-2)15-9-8-12(3,4)5/h10H,6-9H2,1-5H3
InChIKeyROMTUYFIWUGBIX-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(3-methoxypropoxy)butanoate
CID 64661459
ethyl 2-methoxybutanoate
CID 59767959
ethyl 2-(3,3-dimethylbutoxy)-2-phenylacetate
CID 106676840
2-ethoxyethyl 2-ethoxybutanoate
CID 88671888
ethyl 2-iodooxybutanoate
CID 90378528
ethyl 2-(2,3-dihydroxypropoxy)butanoate
CID 174629792
ethyl 2-(4,4,4-trifluorobutoxy)pentanoate
CID 83038838
2-ethoxybutanoyl 2-ethoxybutanoate
CID 87083983
amino 2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]butanoate
CID 54098191
ethyl 2-fluoro-2-(3-methoxy-3-methylbutoxy)acetate
CID 106664712
ethyl 3-hydroxy-2-methoxypropanoate
CID 152667160
ethyl 2-[3-(aminomethyl)pentan-3-yloxy]butanoate
CID 65051300

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,3-dimethylbutoxy)butanoate?
The IUPAC name of ethyl 2-(3,3-dimethylbutoxy)butanoate (CID 66232205) is ethyl 2-(3,3-dimethylbutoxy)butanoate.
What is the SMILES notation for ethyl 2-(3,3-dimethylbutoxy)butanoate?
The canonical SMILES for ethyl 2-(3,3-dimethylbutoxy)butanoate is CCOC(=O)C(CC)OCCC(C)(C)C.
What is the InChIKey of ethyl 2-(3,3-dimethylbutoxy)butanoate?
The InChIKey is ROMTUYFIWUGBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-6-10(11(13)14-7-2)15-9-8-12(3,4)5/h10H,6-9H2,1-5H3.
What are the key properties of ethyl 2-(3,3-dimethylbutoxy)butanoate?
ethyl 2-(3,3-dimethylbutoxy)butanoate has a molecular weight of 216.32 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,3-dimethylbutoxy)butanoate is sourced from PubChem (CID 66232205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).