6-(2-methyl-4-oxohex-5-enoxy)hept-1-en-3-one

C14H22O3 — CID 167004882

IUPAC6-(2-methyl-4-oxohex-5-enoxy)hept-1-en-3-one
SMILESC=CC(=O)CCC(C)OCC(C)CC(=O)C=C
InChIInChI=1S/C14H22O3/c1-5-13(15)8-7-12(4)17-10-11(3)9-14(16)6-2/h5-6,11-12H,1-2,7-10H2,3-4H3
InChIKeyQRGNXWCSJJSVEU-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.71
Rot. Bonds10

About 6-(2-methyl-4-oxohex-5-enoxy)hept-1-en-3-one

6-(2-methyl-4-oxohex-5-enoxy)hept-1-en-3-one (PubChem CID 167004882) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 6-(2-methyl-4-oxohex-5-enoxy)hept-1-en-3-one.

Molecular Properties

Compound Name6-(2-methyl-4-oxohex-5-enoxy)hept-1-en-3-one
PubChem CID167004882
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name6-(2-methyl-4-oxohex-5-enoxy)hept-1-en-3-one
SMILESC=CC(=O)CCC(C)OCC(C)CC(=O)C=C
InChIInChI=1S/C14H22O3/c1-5-13(15)8-7-12(4)17-10-11(3)9-14(16)6-2/h5-6,11-12H,1-2,7-10H2,3-4H3
InChIKeyQRGNXWCSJJSVEU-UHFFFAOYSA-N
XLogP2.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(2-methyl-4-oxohex-5-enoxy)hept-1-en-3-one 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-(2-methyl-4-oxohex-5-enoxy)hept-1-en-3-one?
The IUPAC name of 6-(2-methyl-4-oxohex-5-enoxy)hept-1-en-3-one (CID 167004882) is 6-(2-methyl-4-oxohex-5-enoxy)hept-1-en-3-one.
What is the SMILES notation for 6-(2-methyl-4-oxohex-5-enoxy)hept-1-en-3-one?
The canonical SMILES for 6-(2-methyl-4-oxohex-5-enoxy)hept-1-en-3-one is C=CC(=O)CCC(C)OCC(C)CC(=O)C=C.
What is the InChIKey of 6-(2-methyl-4-oxohex-5-enoxy)hept-1-en-3-one?
The InChIKey is QRGNXWCSJJSVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-5-13(15)8-7-12(4)17-10-11(3)9-14(16)6-2/h5-6,11-12H,1-2,7-10H2,3-4H3.
What are the key properties of 6-(2-methyl-4-oxohex-5-enoxy)hept-1-en-3-one?
6-(2-methyl-4-oxohex-5-enoxy)hept-1-en-3-one has a molecular weight of 238.33 g/mol, XLogP of 2.71, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methyl-4-oxohex-5-enoxy)hept-1-en-3-one is sourced from PubChem (CID 167004882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).