ethyl 7-methyl-4-oxooct-6-enoate

C11H18O3 — CID 14937136

IUPACethyl 7-methyl-4-oxooct-6-enoate
SMILESCCOC(=O)CCC(=O)CC=C(C)C
InChIInChI=1S/C11H18O3/c1-4-14-11(13)8-7-10(12)6-5-9(2)3/h5H,4,6-8H2,1-3H3
InChIKeyDOGGEEGGAJNBDY-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.26
Rot. Bonds6

About ethyl 7-methyl-4-oxooct-6-enoate

ethyl 7-methyl-4-oxooct-6-enoate (PubChem CID 14937136) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl 7-methyl-4-oxooct-6-enoate.

Molecular Properties

Compound Nameethyl 7-methyl-4-oxooct-6-enoate
PubChem CID14937136
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl 7-methyl-4-oxooct-6-enoate
SMILESCCOC(=O)CCC(=O)CC=C(C)C
InChIInChI=1S/C11H18O3/c1-4-14-11(13)8-7-10(12)6-5-9(2)3/h5H,4,6-8H2,1-3H3
InChIKeyDOGGEEGGAJNBDY-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 7-methyl-4-oxooct-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 7-methyl-4-oxooct-6-enoate?
The IUPAC name of ethyl 7-methyl-4-oxooct-6-enoate (CID 14937136) is ethyl 7-methyl-4-oxooct-6-enoate.
What is the SMILES notation for ethyl 7-methyl-4-oxooct-6-enoate?
The canonical SMILES for ethyl 7-methyl-4-oxooct-6-enoate is CCOC(=O)CCC(=O)CC=C(C)C.
What is the InChIKey of ethyl 7-methyl-4-oxooct-6-enoate?
The InChIKey is DOGGEEGGAJNBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-14-11(13)8-7-10(12)6-5-9(2)3/h5H,4,6-8H2,1-3H3.
What are the key properties of ethyl 7-methyl-4-oxooct-6-enoate?
ethyl 7-methyl-4-oxooct-6-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methyl-4-oxooct-6-enoate is sourced from PubChem (CID 14937136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).