ethyl 5-chloro-2-methyl-5-oxopentanoate

C8H13ClO3 — CID 13065957

IUPACethyl 5-chloro-2-methyl-5-oxopentanoate
SMILESCCOC(=O)C(C)CCC(=O)Cl
InChIInChI=1S/C8H13ClO3/c1-3-12-8(11)6(2)4-5-7(9)10/h6H,3-5H2,1-2H3
InChIKeyUHLBFSATNHRWBT-UHFFFAOYSA-N
MW192.64 g/mol
LogP1.73
Rot. Bonds5

About ethyl 5-chloro-2-methyl-5-oxopentanoate

ethyl 5-chloro-2-methyl-5-oxopentanoate (PubChem CID 13065957) has the molecular formula C8H13ClO3 and a molecular weight of 192.64 g/mol. Its IUPAC name is ethyl 5-chloro-2-methyl-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-chloro-2-methyl-5-oxopentanoate
PubChem CID13065957
Molecular FormulaC8H13ClO3
Molecular Weight192.64 g/mol
Exact Mass192.06
IUPAC Nameethyl 5-chloro-2-methyl-5-oxopentanoate
SMILESCCOC(=O)C(C)CCC(=O)Cl
InChIInChI=1S/C8H13ClO3/c1-3-12-8(11)6(2)4-5-7(9)10/h6H,3-5H2,1-2H3
InChIKeyUHLBFSATNHRWBT-UHFFFAOYSA-N
XLogP1.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.64
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 5-chloro-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

diethyl (2S)-2-methylpentanedioate
CID 89120789
ethyl 2-methylhexanoate
CID 12714009
diethyl 2-methylhexanedioate
CID 568427
ethyl (Z)-2-methylhept-5-enoate
CID 88926981
4-methylheptanoyl chloride
CID 14234515
ethyl 2-methyl-5-oxopentanoate
CID 57121376
ethyl (2R)-2-methyl-4-propan-2-yloxybutanoate
CID 134571182
diethyl 2-methylicosanedioate
CID 87117877
ethyl (2S)-4-chlorooxysulfonyl-2-methylbutanoate
CID 158156472
diethyl 2-methyltridecanedioate
CID 87116359
ethane;ethyl 2-methylbutanoate
CID 144747106
ethyl 4-(5-ethoxy-4-methyl-5-oxopentanoyl)benzoate
CID 166923752

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-methyl-5-oxopentanoate?
The IUPAC name of ethyl 5-chloro-2-methyl-5-oxopentanoate (CID 13065957) is ethyl 5-chloro-2-methyl-5-oxopentanoate.
What is the SMILES notation for ethyl 5-chloro-2-methyl-5-oxopentanoate?
The canonical SMILES for ethyl 5-chloro-2-methyl-5-oxopentanoate is CCOC(=O)C(C)CCC(=O)Cl.
What is the InChIKey of ethyl 5-chloro-2-methyl-5-oxopentanoate?
The InChIKey is UHLBFSATNHRWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO3/c1-3-12-8(11)6(2)4-5-7(9)10/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 5-chloro-2-methyl-5-oxopentanoate?
ethyl 5-chloro-2-methyl-5-oxopentanoate has a molecular weight of 192.64 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-methyl-5-oxopentanoate is sourced from PubChem (CID 13065957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).