methyl (E)-2-oxohept-3-enoate

C8H12O3 — CID 10844632

IUPACmethyl (E)-2-oxohept-3-enoate
SMILESCCC/C=C/C(=O)C(=O)OC
InChIInChI=1S/C8H12O3/c1-3-4-5-6-7(9)8(10)11-2/h5-6H,3-4H2,1-2H3/b6-5+
InChIKeyQFYYSGOQIVRLLQ-AATRIKPKSA-N
MW156.18 g/mol
LogP1.08
Rot. Bonds4

About methyl (E)-2-oxohept-3-enoate

methyl (E)-2-oxohept-3-enoate (PubChem CID 10844632) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl (E)-2-oxohept-3-enoate.

Molecular Properties

Compound Namemethyl (E)-2-oxohept-3-enoate
PubChem CID10844632
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl (E)-2-oxohept-3-enoate
SMILESCCC/C=C/C(=O)C(=O)OC
InChIInChI=1S/C8H12O3/c1-3-4-5-6-7(9)8(10)11-2/h5-6H,3-4H2,1-2H3/b6-5+
InChIKeyQFYYSGOQIVRLLQ-AATRIKPKSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-2-oxohept-3-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 methyl (E)-2-oxohept-3-enoate?
The IUPAC name of methyl (E)-2-oxohept-3-enoate (CID 10844632) is methyl (E)-2-oxohept-3-enoate.
What is the SMILES notation for methyl (E)-2-oxohept-3-enoate?
The canonical SMILES for methyl (E)-2-oxohept-3-enoate is CCC/C=C/C(=O)C(=O)OC.
What is the InChIKey of methyl (E)-2-oxohept-3-enoate?
The InChIKey is QFYYSGOQIVRLLQ-AATRIKPKSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-4-5-6-7(9)8(10)11-2/h5-6H,3-4H2,1-2H3/b6-5+.
What are the key properties of methyl (E)-2-oxohept-3-enoate?
methyl (E)-2-oxohept-3-enoate has a molecular weight of 156.18 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-oxohept-3-enoate is sourced from PubChem (CID 10844632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).