2-ethylhexyl 3,3-dimethylbutanoate

C14H28O2 — CID 3021142

IUPAC2-ethylhexyl 3,3-dimethylbutanoate
SMILESCCCCC(CC)COC(=O)CC(C)(C)C
InChIInChI=1S/C14H28O2/c1-6-8-9-12(7-2)11-16-13(15)10-14(3,4)5/h12H,6-11H2,1-5H3
InChIKeyJJWQSQQIIZKVMT-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.18
Rot. Bonds7

About 2-ethylhexyl 3,3-dimethylbutanoate

2-ethylhexyl 3,3-dimethylbutanoate (PubChem CID 3021142) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 2-ethylhexyl 3,3-dimethylbutanoate.

Molecular Properties

Compound Name2-ethylhexyl 3,3-dimethylbutanoate
PubChem CID3021142
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name2-ethylhexyl 3,3-dimethylbutanoate
SMILESCCCCC(CC)COC(=O)CC(C)(C)C
InChIInChI=1S/C14H28O2/c1-6-8-9-12(7-2)11-16-13(15)10-14(3,4)5/h12H,6-11H2,1-5H3
InChIKeyJJWQSQQIIZKVMT-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3,3-dimethylbutanoate?
The IUPAC name of 2-ethylhexyl 3,3-dimethylbutanoate (CID 3021142) is 2-ethylhexyl 3,3-dimethylbutanoate.
What is the SMILES notation for 2-ethylhexyl 3,3-dimethylbutanoate?
The canonical SMILES for 2-ethylhexyl 3,3-dimethylbutanoate is CCCCC(CC)COC(=O)CC(C)(C)C.
What is the InChIKey of 2-ethylhexyl 3,3-dimethylbutanoate?
The InChIKey is JJWQSQQIIZKVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-6-8-9-12(7-2)11-16-13(15)10-14(3,4)5/h12H,6-11H2,1-5H3.
What are the key properties of 2-ethylhexyl 3,3-dimethylbutanoate?
2-ethylhexyl 3,3-dimethylbutanoate has a molecular weight of 228.38 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3,3-dimethylbutanoate is sourced from PubChem (CID 3021142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).