ethyl 2-methyl-5-oxopentanoate

C8H14O3 — CID 57121376

IUPACethyl 2-methyl-5-oxopentanoate
SMILESCCOC(=O)C(C)CCC=O
InChIInChI=1S/C8H14O3/c1-3-11-8(10)7(2)5-4-6-9/h6-7H,3-5H2,1-2H3
InChIKeyNOFXCIBVNCFKMV-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.16
Rot. Bonds5

About ethyl 2-methyl-5-oxopentanoate

ethyl 2-methyl-5-oxopentanoate (PubChem CID 57121376) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is ethyl 2-methyl-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-methyl-5-oxopentanoate
PubChem CID57121376
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Nameethyl 2-methyl-5-oxopentanoate
SMILESCCOC(=O)C(C)CCC=O
InChIInChI=1S/C8H14O3/c1-3-11-8(10)7(2)5-4-6-9/h6-7H,3-5H2,1-2H3
InChIKeyNOFXCIBVNCFKMV-UHFFFAOYSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze ethyl 2-methyl-5-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2,6-dimethyl-9-oxonon-5-enoate
CID 165357841
ethyl (2S)-2-(methylamino)-5-oxopentanoate
CID 90464731
ethyl (Z)-2-methylhept-5-enoate
CID 88926981
ethyl (2S)-2-amino-5-oxopentanoate
CID 87968678
ethyl 2-methylhexanoate
CID 12714009
ethyl 2-cyano-5-oxopentanoate
CID 15888400
diethyl (2S)-2-methylpentanedioate
CID 89120789
ethyl (5R)-2,5-dimethylnon-8-enoate
CID 89376277
ethyl 5-chloro-2-methyl-5-oxopentanoate
CID 13065957
ethyl (2R)-2-methyl-4-propan-2-yloxybutanoate
CID 134571182
ethane;ethyl 2-methylbutanoate
CID 144747106
ethyl (2S)-5-oxo-2-pyrrol-1-ylpentanoate
CID 11241251

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-oxopentanoate?
The IUPAC name of ethyl 2-methyl-5-oxopentanoate (CID 57121376) is ethyl 2-methyl-5-oxopentanoate.
What is the SMILES notation for ethyl 2-methyl-5-oxopentanoate?
The canonical SMILES for ethyl 2-methyl-5-oxopentanoate is CCOC(=O)C(C)CCC=O.
What is the InChIKey of ethyl 2-methyl-5-oxopentanoate?
The InChIKey is NOFXCIBVNCFKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-11-8(10)7(2)5-4-6-9/h6-7H,3-5H2,1-2H3.
What are the key properties of ethyl 2-methyl-5-oxopentanoate?
ethyl 2-methyl-5-oxopentanoate has a molecular weight of 158.20 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-oxopentanoate is sourced from PubChem (CID 57121376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).