methyl (E)-4,6-dimethyl-3-oxooct-6-enoate

C11H18O3 — CID 14289182

IUPACmethyl (E)-4,6-dimethyl-3-oxooct-6-enoate
SMILESC/C=C(\C)CC(C)C(=O)CC(=O)OC
InChIInChI=1S/C11H18O3/c1-5-8(2)6-9(3)10(12)7-11(13)14-4/h5,9H,6-7H2,1-4H3/b8-5+
InChIKeyOHMJNISAGUDAAY-VMPITWQZSA-N
MW198.26 g/mol
LogP2.11
Rot. Bonds5

About methyl (E)-4,6-dimethyl-3-oxooct-6-enoate

methyl (E)-4,6-dimethyl-3-oxooct-6-enoate (PubChem CID 14289182) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl (E)-4,6-dimethyl-3-oxooct-6-enoate.

Molecular Properties

Compound Namemethyl (E)-4,6-dimethyl-3-oxooct-6-enoate
PubChem CID14289182
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl (E)-4,6-dimethyl-3-oxooct-6-enoate
SMILESC/C=C(\C)CC(C)C(=O)CC(=O)OC
InChIInChI=1S/C11H18O3/c1-5-8(2)6-9(3)10(12)7-11(13)14-4/h5,9H,6-7H2,1-4H3/b8-5+
InChIKeyOHMJNISAGUDAAY-VMPITWQZSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.11
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4,6-dimethyl-3-oxooct-6-enoate?
The IUPAC name of methyl (E)-4,6-dimethyl-3-oxooct-6-enoate (CID 14289182) is methyl (E)-4,6-dimethyl-3-oxooct-6-enoate.
What is the SMILES notation for methyl (E)-4,6-dimethyl-3-oxooct-6-enoate?
The canonical SMILES for methyl (E)-4,6-dimethyl-3-oxooct-6-enoate is C/C=C(\C)CC(C)C(=O)CC(=O)OC.
What is the InChIKey of methyl (E)-4,6-dimethyl-3-oxooct-6-enoate?
The InChIKey is OHMJNISAGUDAAY-VMPITWQZSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-8(2)6-9(3)10(12)7-11(13)14-4/h5,9H,6-7H2,1-4H3/b8-5+.
What are the key properties of methyl (E)-4,6-dimethyl-3-oxooct-6-enoate?
methyl (E)-4,6-dimethyl-3-oxooct-6-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4,6-dimethyl-3-oxooct-6-enoate is sourced from PubChem (CID 14289182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).