ethyl 4,5-dimethylnonanoate

C13H26O2 — CID 91431397

IUPACethyl 4,5-dimethylnonanoate
SMILESCCCCC(C)C(C)CCC(=O)OCC
InChIInChI=1S/C13H26O2/c1-5-7-8-11(3)12(4)9-10-13(14)15-6-2/h11-12H,5-10H2,1-4H3
InChIKeyKMGHYIVIWFKMFB-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.79
Rot. Bonds8

About ethyl 4,5-dimethylnonanoate

ethyl 4,5-dimethylnonanoate (PubChem CID 91431397) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is ethyl 4,5-dimethylnonanoate.

Molecular Properties

Compound Nameethyl 4,5-dimethylnonanoate
PubChem CID91431397
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Nameethyl 4,5-dimethylnonanoate
SMILESCCCCC(C)C(C)CCC(=O)OCC
InChIInChI=1S/C13H26O2/c1-5-7-8-11(3)12(4)9-10-13(14)15-6-2/h11-12H,5-10H2,1-4H3
InChIKeyKMGHYIVIWFKMFB-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
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

ethyl 9,10-dimethylhexadecanoate
CID 71392798
ethyl 5-amino-4-methyloctanoate
CID 174963331
ethyl (4S)-4-methylnonanoate
CID 92950939
diethyl (2S)-2-methylpentanedioate
CID 89120789
ethyl (2R,3S)-2,3-dimethylheptanoate
CID 12933610
ethyl (5R)-5-hydroxynonanoate
CID 118890324
(ethyl 3-hydroxypropanoate);hexane
CID 173284299
diethyl 2-methylhexanedioate
CID 568427
ethyl 3-hydroxypropanoate;heptane
CID 18415145
diethyl 4-acetylheptanedioate
CID 15669145
diethyl 2-(1-aminoethyl)pentanedioate
CID 166437194
ethyl (6S,7S)-6-amino-4,7-dimethyl-5-oxononanoate
CID 90335959

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethylnonanoate?
The IUPAC name of ethyl 4,5-dimethylnonanoate (CID 91431397) is ethyl 4,5-dimethylnonanoate.
What is the SMILES notation for ethyl 4,5-dimethylnonanoate?
The canonical SMILES for ethyl 4,5-dimethylnonanoate is CCCCC(C)C(C)CCC(=O)OCC.
What is the InChIKey of ethyl 4,5-dimethylnonanoate?
The InChIKey is KMGHYIVIWFKMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-5-7-8-11(3)12(4)9-10-13(14)15-6-2/h11-12H,5-10H2,1-4H3.
What are the key properties of ethyl 4,5-dimethylnonanoate?
ethyl 4,5-dimethylnonanoate has a molecular weight of 214.35 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethylnonanoate is sourced from PubChem (CID 91431397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).