penta-3,4-dienyl 3-oxobutanoate

C9H12O3 — CID 135072438

IUPACpenta-3,4-dienyl 3-oxobutanoate
SMILESC=C=CCCOC(=O)CC(C)=O
InChIInChI=1S/C9H12O3/c1-3-4-5-6-12-9(11)7-8(2)10/h4H,1,5-7H2,2H3
InChIKeyRNWUBTVIYJOSIT-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.24
Rot. Bonds5

About penta-3,4-dienyl 3-oxobutanoate

penta-3,4-dienyl 3-oxobutanoate (PubChem CID 135072438) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is penta-3,4-dienyl 3-oxobutanoate.

Molecular Properties

Compound Namepenta-3,4-dienyl 3-oxobutanoate
PubChem CID135072438
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namepenta-3,4-dienyl 3-oxobutanoate
SMILESC=C=CCCOC(=O)CC(C)=O
InChIInChI=1S/C9H12O3/c1-3-4-5-6-12-9(11)7-8(2)10/h4H,1,5-7H2,2H3
InChIKeyRNWUBTVIYJOSIT-UHFFFAOYSA-N
XLogP1.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.24
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'}

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Frequently Asked Questions

What is the IUPAC name of penta-3,4-dienyl 3-oxobutanoate?
The IUPAC name of penta-3,4-dienyl 3-oxobutanoate (CID 135072438) is penta-3,4-dienyl 3-oxobutanoate.
What is the SMILES notation for penta-3,4-dienyl 3-oxobutanoate?
The canonical SMILES for penta-3,4-dienyl 3-oxobutanoate is C=C=CCCOC(=O)CC(C)=O.
What is the InChIKey of penta-3,4-dienyl 3-oxobutanoate?
The InChIKey is RNWUBTVIYJOSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-4-5-6-12-9(11)7-8(2)10/h4H,1,5-7H2,2H3.
What are the key properties of penta-3,4-dienyl 3-oxobutanoate?
penta-3,4-dienyl 3-oxobutanoate has a molecular weight of 168.19 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for penta-3,4-dienyl 3-oxobutanoate is sourced from PubChem (CID 135072438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).