penta-3,4-dienyl 2-acetylpent-4-enoate

C12H16O3 — CID 135084499

IUPACpenta-3,4-dienyl 2-acetylpent-4-enoate
SMILESC=C=CCCOC(=O)C(CC=C)C(C)=O
InChIInChI=1S/C12H16O3/c1-4-6-7-9-15-12(14)11(8-5-2)10(3)13/h5-6,11H,1-2,7-9H2,3H3
InChIKeyKDSKLSYQSJUYFC-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.04
Rot. Bonds7

About penta-3,4-dienyl 2-acetylpent-4-enoate

penta-3,4-dienyl 2-acetylpent-4-enoate (PubChem CID 135084499) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is penta-3,4-dienyl 2-acetylpent-4-enoate.

Molecular Properties

Compound Namepenta-3,4-dienyl 2-acetylpent-4-enoate
PubChem CID135084499
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namepenta-3,4-dienyl 2-acetylpent-4-enoate
SMILESC=C=CCCOC(=O)C(CC=C)C(C)=O
InChIInChI=1S/C12H16O3/c1-4-6-7-9-15-12(14)11(8-5-2)10(3)13/h5-6,11H,1-2,7-9H2,3H3
InChIKeyKDSKLSYQSJUYFC-UHFFFAOYSA-N
XLogP2.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.04
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of penta-3,4-dienyl 2-acetylpent-4-enoate?
The IUPAC name of penta-3,4-dienyl 2-acetylpent-4-enoate (CID 135084499) is penta-3,4-dienyl 2-acetylpent-4-enoate.
What is the SMILES notation for penta-3,4-dienyl 2-acetylpent-4-enoate?
The canonical SMILES for penta-3,4-dienyl 2-acetylpent-4-enoate is C=C=CCCOC(=O)C(CC=C)C(C)=O.
What is the InChIKey of penta-3,4-dienyl 2-acetylpent-4-enoate?
The InChIKey is KDSKLSYQSJUYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-6-7-9-15-12(14)11(8-5-2)10(3)13/h5-6,11H,1-2,7-9H2,3H3.
What are the key properties of penta-3,4-dienyl 2-acetylpent-4-enoate?
penta-3,4-dienyl 2-acetylpent-4-enoate has a molecular weight of 208.26 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for penta-3,4-dienyl 2-acetylpent-4-enoate is sourced from PubChem (CID 135084499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).