(6-methyl-2-oxohept-5-en-3-yl) acetate

C10H16O3 — CID 11788672

IUPAC(6-methyl-2-oxohept-5-en-3-yl) acetate
SMILESCC(=O)OC(CC=C(C)C)C(C)=O
InChIInChI=1S/C10H16O3/c1-7(2)5-6-10(8(3)11)13-9(4)12/h5,10H,6H2,1-4H3
InChIKeyWAWIXTDQYULIIY-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.86
Rot. Bonds4

About (6-methyl-2-oxohept-5-en-3-yl) acetate

(6-methyl-2-oxohept-5-en-3-yl) acetate (PubChem CID 11788672) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (6-methyl-2-oxohept-5-en-3-yl) acetate.

Molecular Properties

Compound Name(6-methyl-2-oxohept-5-en-3-yl) acetate
PubChem CID11788672
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(6-methyl-2-oxohept-5-en-3-yl) acetate
SMILESCC(=O)OC(CC=C(C)C)C(C)=O
InChIInChI=1S/C10H16O3/c1-7(2)5-6-10(8(3)11)13-9(4)12/h5,10H,6H2,1-4H3
InChIKeyWAWIXTDQYULIIY-UHFFFAOYSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6-methyl-2-oxohept-5-en-3-yl) acetate 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 (6-methyl-2-oxohept-5-en-3-yl) acetate?
The IUPAC name of (6-methyl-2-oxohept-5-en-3-yl) acetate (CID 11788672) is (6-methyl-2-oxohept-5-en-3-yl) acetate.
What is the SMILES notation for (6-methyl-2-oxohept-5-en-3-yl) acetate?
The canonical SMILES for (6-methyl-2-oxohept-5-en-3-yl) acetate is CC(=O)OC(CC=C(C)C)C(C)=O.
What is the InChIKey of (6-methyl-2-oxohept-5-en-3-yl) acetate?
The InChIKey is WAWIXTDQYULIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-7(2)5-6-10(8(3)11)13-9(4)12/h5,10H,6H2,1-4H3.
What are the key properties of (6-methyl-2-oxohept-5-en-3-yl) acetate?
(6-methyl-2-oxohept-5-en-3-yl) acetate has a molecular weight of 184.23 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-2-oxohept-5-en-3-yl) acetate is sourced from PubChem (CID 11788672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).