ethyl 4-methyl-3-oxohept-6-enoate

C10H16O3 — CID 126749059

IUPACethyl 4-methyl-3-oxohept-6-enoate
SMILESC=CCC(C)C(=O)CC(=O)OCC
InChIInChI=1S/C10H16O3/c1-4-6-8(3)9(11)7-10(12)13-5-2/h4,8H,1,5-7H2,2-3H3
InChIKeyHSNVBGOWUYSBTP-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.72
Rot. Bonds6

About ethyl 4-methyl-3-oxohept-6-enoate

ethyl 4-methyl-3-oxohept-6-enoate (PubChem CID 126749059) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is ethyl 4-methyl-3-oxohept-6-enoate.

Molecular Properties

Compound Nameethyl 4-methyl-3-oxohept-6-enoate
PubChem CID126749059
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nameethyl 4-methyl-3-oxohept-6-enoate
SMILESC=CCC(C)C(=O)CC(=O)OCC
InChIInChI=1S/C10H16O3/c1-4-6-8(3)9(11)7-10(12)13-5-2/h4,8H,1,5-7H2,2-3H3
InChIKeyHSNVBGOWUYSBTP-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-methyl-3-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 4-methyl-3-oxohept-6-enoate?
The IUPAC name of ethyl 4-methyl-3-oxohept-6-enoate (CID 126749059) is ethyl 4-methyl-3-oxohept-6-enoate.
What is the SMILES notation for ethyl 4-methyl-3-oxohept-6-enoate?
The canonical SMILES for ethyl 4-methyl-3-oxohept-6-enoate is C=CCC(C)C(=O)CC(=O)OCC.
What is the InChIKey of ethyl 4-methyl-3-oxohept-6-enoate?
The InChIKey is HSNVBGOWUYSBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-6-8(3)9(11)7-10(12)13-5-2/h4,8H,1,5-7H2,2-3H3.
What are the key properties of ethyl 4-methyl-3-oxohept-6-enoate?
ethyl 4-methyl-3-oxohept-6-enoate has a molecular weight of 184.23 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-oxohept-6-enoate is sourced from PubChem (CID 126749059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).