ethyl 2,3-dimethylpentanoate

C9H18O2 — CID 55255239

IUPACethyl 2,3-dimethylpentanoate
SMILESCCOC(=O)C(C)C(C)CC
InChIInChI=1S/C9H18O2/c1-5-7(3)8(4)9(10)11-6-2/h7-8H,5-6H2,1-4H3
InChIKeyCRZMFAUQTXMQMA-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.23
Rot. Bonds4

About ethyl 2,3-dimethylpentanoate

ethyl 2,3-dimethylpentanoate (PubChem CID 55255239) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is ethyl 2,3-dimethylpentanoate.

Molecular Properties

Compound Nameethyl 2,3-dimethylpentanoate
PubChem CID55255239
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Nameethyl 2,3-dimethylpentanoate
SMILESCCOC(=O)C(C)C(C)CC
InChIInChI=1S/C9H18O2/c1-5-7(3)8(4)9(10)11-6-2/h7-8H,5-6H2,1-4H3
InChIKeyCRZMFAUQTXMQMA-UHFFFAOYSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
ethyl (2R,3S)-2,3-dimethylheptanoate
CID 12933610
ethyl (2S,3S)-3-hydroxy-2-methylpentanoate
CID 11051949
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 642623
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435
diethyl (2S,3S)-2-hydroxy-3-methylbutanedioate
CID 2192559
diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate
CID 2192560
diethyl 2-ethyl-3-methylpentanedioate
CID 13403909
(2R,3R)-2,3-dimethylpentanamide
CID 170847775
ethyl (2R,3S)-3-hydroxy-2-methyl-4-oxopentanoate
CID 58991559
ethyl 3-amino-2-ethylbutanoate
CID 123616344
ethyl 3-hydroxy-2,4-dimethylpentanoate
CID 13235184

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dimethylpentanoate?
The IUPAC name of ethyl 2,3-dimethylpentanoate (CID 55255239) is ethyl 2,3-dimethylpentanoate.
What is the SMILES notation for ethyl 2,3-dimethylpentanoate?
The canonical SMILES for ethyl 2,3-dimethylpentanoate is CCOC(=O)C(C)C(C)CC.
What is the InChIKey of ethyl 2,3-dimethylpentanoate?
The InChIKey is CRZMFAUQTXMQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-5-7(3)8(4)9(10)11-6-2/h7-8H,5-6H2,1-4H3.
What are the key properties of ethyl 2,3-dimethylpentanoate?
ethyl 2,3-dimethylpentanoate has a molecular weight of 158.24 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dimethylpentanoate is sourced from PubChem (CID 55255239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).