2,2-dimethylpropyl 2-ethylhexanoate

C13H26O2 — CID 22213615

IUPAC2,2-dimethylpropyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC(C)(C)C
InChIInChI=1S/C13H26O2/c1-6-8-9-11(7-2)12(14)15-10-13(3,4)5/h11H,6-10H2,1-5H3
InChIKeyGTRAOAZXPGDRHF-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.79
Rot. Bonds6

About 2,2-dimethylpropyl 2-ethylhexanoate

2,2-dimethylpropyl 2-ethylhexanoate (PubChem CID 22213615) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-ethylhexanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2-ethylhexanoate
PubChem CID22213615
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name2,2-dimethylpropyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC(C)(C)C
InChIInChI=1S/C13H26O2/c1-6-8-9-11(7-2)12(14)15-10-13(3,4)5/h11H,6-10H2,1-5H3
InChIKeyGTRAOAZXPGDRHF-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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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Related Compounds

3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
CID 125473302
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
bis(2,2-dimethylpropyl) 2-octylbutanedioate
CID 22733732
butyl 2-ethylhexanoate;λ2-stannane
CID 174507842
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-ethylhexanoate
CID 139595108
2-methylpropyl (2S)-2-ethylhexanoate
CID 40565508
2-[2-[(2R)-2-ethylhexanoyl]oxyethoxy]ethyl (2S)-2-ethylhexanoate
CID 92855750
2-hydroxyethyl 2-ethylhexanoate
CID 10397600
2,2-dimethylpropanoyl 2-ethylhexanoate
CID 57098053
trimethylplumbyl 2-ethylhexanoate
CID 16683317
ethyl 2-ethyldocosanoate
CID 175304380
[(2R)-2-hydroxypropyl] (2R)-2-ethylhexanoate
CID 93482323

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-ethylhexanoate?
The IUPAC name of 2,2-dimethylpropyl 2-ethylhexanoate (CID 22213615) is 2,2-dimethylpropyl 2-ethylhexanoate.
What is the SMILES notation for 2,2-dimethylpropyl 2-ethylhexanoate?
The canonical SMILES for 2,2-dimethylpropyl 2-ethylhexanoate is CCCCC(CC)C(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl 2-ethylhexanoate?
The InChIKey is GTRAOAZXPGDRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-6-8-9-11(7-2)12(14)15-10-13(3,4)5/h11H,6-10H2,1-5H3.
What are the key properties of 2,2-dimethylpropyl 2-ethylhexanoate?
2,2-dimethylpropyl 2-ethylhexanoate has a molecular weight of 214.35 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2-ethylhexanoate is sourced from PubChem (CID 22213615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).