hepta-5,6-dienyl 3-oxobutanoate

C11H16O3 — CID 135072553

IUPAChepta-5,6-dienyl 3-oxobutanoate
SMILESC=C=CCCCCOC(=O)CC(C)=O
InChIInChI=1S/C11H16O3/c1-3-4-5-6-7-8-14-11(13)9-10(2)12/h4H,1,5-9H2,2H3
InChIKeySTZHQHFBTQQNSL-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.02
Rot. Bonds7

About hepta-5,6-dienyl 3-oxobutanoate

hepta-5,6-dienyl 3-oxobutanoate (PubChem CID 135072553) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is hepta-5,6-dienyl 3-oxobutanoate.

Molecular Properties

Compound Namehepta-5,6-dienyl 3-oxobutanoate
PubChem CID135072553
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namehepta-5,6-dienyl 3-oxobutanoate
SMILESC=C=CCCCCOC(=O)CC(C)=O
InChIInChI=1S/C11H16O3/c1-3-4-5-6-7-8-14-11(13)9-10(2)12/h4H,1,5-9H2,2H3
InChIKeySTZHQHFBTQQNSL-UHFFFAOYSA-N
XLogP2.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze hepta-5,6-dienyl 3-oxobutanoate 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 hepta-5,6-dienyl 3-oxobutanoate?
The IUPAC name of hepta-5,6-dienyl 3-oxobutanoate (CID 135072553) is hepta-5,6-dienyl 3-oxobutanoate.
What is the SMILES notation for hepta-5,6-dienyl 3-oxobutanoate?
The canonical SMILES for hepta-5,6-dienyl 3-oxobutanoate is C=C=CCCCCOC(=O)CC(C)=O.
What is the InChIKey of hepta-5,6-dienyl 3-oxobutanoate?
The InChIKey is STZHQHFBTQQNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-4-5-6-7-8-14-11(13)9-10(2)12/h4H,1,5-9H2,2H3.
What are the key properties of hepta-5,6-dienyl 3-oxobutanoate?
hepta-5,6-dienyl 3-oxobutanoate has a molecular weight of 196.25 g/mol, XLogP of 2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-5,6-dienyl 3-oxobutanoate is sourced from PubChem (CID 135072553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).