methyl 3-oxoheptanoate

C8H14O3 — CID 546075

IUPACmethyl 3-oxoheptanoate
SMILESCCCCC(=O)CC(=O)OC
InChIInChI=1S/C8H14O3/c1-3-4-5-7(9)6-8(10)11-2/h3-6H2,1-2H3
InChIKeyCZTKGERSDUGZPQ-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.31
Rot. Bonds5

About methyl 3-oxoheptanoate

methyl 3-oxoheptanoate (PubChem CID 546075) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is methyl 3-oxoheptanoate.

Molecular Properties

Compound Namemethyl 3-oxoheptanoate
PubChem CID546075
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namemethyl 3-oxoheptanoate
SMILESCCCCC(=O)CC(=O)OC
InChIInChI=1S/C8H14O3/c1-3-4-5-7(9)6-8(10)11-2/h3-6H2,1-2H3
InChIKeyCZTKGERSDUGZPQ-UHFFFAOYSA-N
XLogP1.31
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 ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-oxoheptanoate 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

copper methyl 3-oxoicosanoate
CID 158027661
methyl 3,5-dioxohexadecanoate
CID 11403794
ethyl 3-oxoheptanoate
CID 559036
methyl 6-oxoundecanoate
CID 12920411
hydrazine;methyl pentanoate
CID 88709772
methyl 8-oxotridecanoate
CID 14454473
methyl 6-oxoicosanoate
CID 57100590
methyl 7-oxoicosanoate
CID 86186885
methyl 4-butylsulfanyl-3-oxobutanoate
CID 14002636
methyl heptadecanoate
CID 15609
methyl octadecanoate;methyl octanoate
CID 157178883
ethane;methyl hexanoate
CID 159004993

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxoheptanoate?
The IUPAC name of methyl 3-oxoheptanoate (CID 546075) is methyl 3-oxoheptanoate.
What is the SMILES notation for methyl 3-oxoheptanoate?
The canonical SMILES for methyl 3-oxoheptanoate is CCCCC(=O)CC(=O)OC.
What is the InChIKey of methyl 3-oxoheptanoate?
The InChIKey is CZTKGERSDUGZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-4-5-7(9)6-8(10)11-2/h3-6H2,1-2H3.
What are the key properties of methyl 3-oxoheptanoate?
methyl 3-oxoheptanoate has a molecular weight of 158.20 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxoheptanoate is sourced from PubChem (CID 546075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).