penta-3,4-dienyl 4-methyl-3-oxopentanoate

C11H16O3 — CID 54754362

IUPACpenta-3,4-dienyl 4-methyl-3-oxopentanoate
SMILESC=C=CCCOC(=O)CC(=O)C(C)C
InChIInChI=1S/C11H16O3/c1-4-5-6-7-14-11(13)8-10(12)9(2)3/h5,9H,1,6-8H2,2-3H3
InChIKeyZVKHEDVIHVUFER-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.88
Rot. Bonds6

About penta-3,4-dienyl 4-methyl-3-oxopentanoate

penta-3,4-dienyl 4-methyl-3-oxopentanoate (PubChem CID 54754362) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is penta-3,4-dienyl 4-methyl-3-oxopentanoate.

Molecular Properties

Compound Namepenta-3,4-dienyl 4-methyl-3-oxopentanoate
PubChem CID54754362
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namepenta-3,4-dienyl 4-methyl-3-oxopentanoate
SMILESC=C=CCCOC(=O)CC(=O)C(C)C
InChIInChI=1S/C11H16O3/c1-4-5-6-7-14-11(13)8-10(12)9(2)3/h5,9H,1,6-8H2,2-3H3
InChIKeyZVKHEDVIHVUFER-UHFFFAOYSA-N
XLogP1.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.88
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 penta-3,4-dienyl 4-methyl-3-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

octyl 4-methyl-3-oxopentanoate
CID 141473290
2-(2-propoxyethoxy)ethyl 4-methyl-3-oxopentanoate
CID 141473312
ethyl 6-methyl-3,5-dioxoheptanoate
CID 162481991
3,7-dimethyloct-6-enyl 3-methylbut-3-enoate
CID 21156119
ethyl (4S)-4-methyl-3-oxohexanoate
CID 58970620
3-but-3-enoxy-3-oxopropanoic acid
CID 87604674
bis(hex-3-enyl) propanedioate
CID 54313444
1-O-[2-[2-[3-(2-methylpropoxy)-3-oxopropanoyl]oxyethoxy]ethyl] 3-O-(2-methylpropyl) propanedioate
CID 118298690
2-methylpropyl buta-2,3-dienoate
CID 86045289
methyl (3S)-3-amino-4-methylpentanoate;methyl 4-methyl-3-oxopentanoate;sulfane
CID 165061048
ethyl 4,6-dimethyl-3-oxoheptanoate
CID 174479071
pent-3-enyl 3-oxobutanoate
CID 54469402

Frequently Asked Questions

What is the IUPAC name of penta-3,4-dienyl 4-methyl-3-oxopentanoate?
The IUPAC name of penta-3,4-dienyl 4-methyl-3-oxopentanoate (CID 54754362) is penta-3,4-dienyl 4-methyl-3-oxopentanoate.
What is the SMILES notation for penta-3,4-dienyl 4-methyl-3-oxopentanoate?
The canonical SMILES for penta-3,4-dienyl 4-methyl-3-oxopentanoate is C=C=CCCOC(=O)CC(=O)C(C)C.
What is the InChIKey of penta-3,4-dienyl 4-methyl-3-oxopentanoate?
The InChIKey is ZVKHEDVIHVUFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-5-6-7-14-11(13)8-10(12)9(2)3/h5,9H,1,6-8H2,2-3H3.
What are the key properties of penta-3,4-dienyl 4-methyl-3-oxopentanoate?
penta-3,4-dienyl 4-methyl-3-oxopentanoate has a molecular weight of 196.25 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for penta-3,4-dienyl 4-methyl-3-oxopentanoate is sourced from PubChem (CID 54754362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).