hexa-4,5-dienyl 3-oxobutanoate

C10H14O3 — CID 135084449

IUPAChexa-4,5-dienyl 3-oxobutanoate
SMILESC=C=CCCCOC(=O)CC(C)=O
InChIInChI=1S/C10H14O3/c1-3-4-5-6-7-13-10(12)8-9(2)11/h4H,1,5-8H2,2H3
InChIKeyLXKTUXNAXBOKEC-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.63
Rot. Bonds6

About hexa-4,5-dienyl 3-oxobutanoate

hexa-4,5-dienyl 3-oxobutanoate (PubChem CID 135084449) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is hexa-4,5-dienyl 3-oxobutanoate.

Molecular Properties

Compound Namehexa-4,5-dienyl 3-oxobutanoate
PubChem CID135084449
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namehexa-4,5-dienyl 3-oxobutanoate
SMILESC=C=CCCCOC(=O)CC(C)=O
InChIInChI=1S/C10H14O3/c1-3-4-5-6-7-13-10(12)8-9(2)11/h4H,1,5-8H2,2H3
InChIKeyLXKTUXNAXBOKEC-UHFFFAOYSA-N
XLogP1.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.63
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 hexa-4,5-dienyl 3-oxobutanoate?
The IUPAC name of hexa-4,5-dienyl 3-oxobutanoate (CID 135084449) is hexa-4,5-dienyl 3-oxobutanoate.
What is the SMILES notation for hexa-4,5-dienyl 3-oxobutanoate?
The canonical SMILES for hexa-4,5-dienyl 3-oxobutanoate is C=C=CCCCOC(=O)CC(C)=O.
What is the InChIKey of hexa-4,5-dienyl 3-oxobutanoate?
The InChIKey is LXKTUXNAXBOKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-3-4-5-6-7-13-10(12)8-9(2)11/h4H,1,5-8H2,2H3.
What are the key properties of hexa-4,5-dienyl 3-oxobutanoate?
hexa-4,5-dienyl 3-oxobutanoate has a molecular weight of 182.22 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-4,5-dienyl 3-oxobutanoate is sourced from PubChem (CID 135084449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).