2,2-dimethylpropanoyl 2-ethylhexanoate

C13H24O3 — CID 57098053

IUPAC2,2-dimethylpropanoyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OC(=O)C(C)(C)C
InChIInChI=1S/C13H24O3/c1-6-8-9-10(7-2)11(14)16-12(15)13(3,4)5/h10H,6-9H2,1-5H3
InChIKeyFAEKWAXZQPYGIR-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.32
Rot. Bonds5

About 2,2-dimethylpropanoyl 2-ethylhexanoate

2,2-dimethylpropanoyl 2-ethylhexanoate (PubChem CID 57098053) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 2,2-dimethylpropanoyl 2-ethylhexanoate.

Molecular Properties

Compound Name2,2-dimethylpropanoyl 2-ethylhexanoate
PubChem CID57098053
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name2,2-dimethylpropanoyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OC(=O)C(C)(C)C
InChIInChI=1S/C13H24O3/c1-6-8-9-10(7-2)11(14)16-12(15)13(3,4)5/h10H,6-9H2,1-5H3
InChIKeyFAEKWAXZQPYGIR-UHFFFAOYSA-N
XLogP3.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

prop-1-en-2-yl 2-ethylhexanoate
CID 131851777
2,2-dimethylpropyl 2-ethylhexanoate
CID 22213615
3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
CID 125473302
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
trimethylplumbyl 2-ethylhexanoate
CID 16683317
1-hydroxyethyl 2-ethylhexanoate
CID 22112693
CID 16684285
CID 16684285
pentan-3-yl 2-ethylhexanoate
CID 22213614
butyl 2-ethylhexanoate;λ2-stannane
CID 174507842
1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-ethylhexanoate
CID 125478870
2-hydroxyethyl 2-ethylhexanoate
CID 10397600
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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyl 2-ethylhexanoate?
The IUPAC name of 2,2-dimethylpropanoyl 2-ethylhexanoate (CID 57098053) is 2,2-dimethylpropanoyl 2-ethylhexanoate.
What is the SMILES notation for 2,2-dimethylpropanoyl 2-ethylhexanoate?
The canonical SMILES for 2,2-dimethylpropanoyl 2-ethylhexanoate is CCCCC(CC)C(=O)OC(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethylpropanoyl 2-ethylhexanoate?
The InChIKey is FAEKWAXZQPYGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-6-8-9-10(7-2)11(14)16-12(15)13(3,4)5/h10H,6-9H2,1-5H3.
What are the key properties of 2,2-dimethylpropanoyl 2-ethylhexanoate?
2,2-dimethylpropanoyl 2-ethylhexanoate has a molecular weight of 228.33 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyl 2-ethylhexanoate is sourced from PubChem (CID 57098053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).