ethyl 2-oxohept-6-enoate

C9H14O3 — CID 55269900

IUPACethyl 2-oxohept-6-enoate
SMILESC=CCCCC(=O)C(=O)OCC
InChIInChI=1S/C9H14O3/c1-3-5-6-7-8(10)9(11)12-4-2/h3H,1,4-7H2,2H3
InChIKeyCFEWOHAJKIOZOZ-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds6

About ethyl 2-oxohept-6-enoate

ethyl 2-oxohept-6-enoate (PubChem CID 55269900) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl 2-oxohept-6-enoate.

Molecular Properties

Compound Nameethyl 2-oxohept-6-enoate
PubChem CID55269900
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl 2-oxohept-6-enoate
SMILESC=CCCCC(=O)C(=O)OCC
InChIInChI=1S/C9H14O3/c1-3-5-6-7-8(10)9(11)12-4-2/h3H,1,4-7H2,2H3
InChIKeyCFEWOHAJKIOZOZ-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-oxohept-6-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxohept-6-enoate?
The IUPAC name of ethyl 2-oxohept-6-enoate (CID 55269900) is ethyl 2-oxohept-6-enoate.
What is the SMILES notation for ethyl 2-oxohept-6-enoate?
The canonical SMILES for ethyl 2-oxohept-6-enoate is C=CCCCC(=O)C(=O)OCC.
What is the InChIKey of ethyl 2-oxohept-6-enoate?
The InChIKey is CFEWOHAJKIOZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-5-6-7-8(10)9(11)12-4-2/h3H,1,4-7H2,2H3.
What are the key properties of ethyl 2-oxohept-6-enoate?
ethyl 2-oxohept-6-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxohept-6-enoate is sourced from PubChem (CID 55269900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).