1-(2-methylpenta-2,4-dienoxy)pent-3-yn-2-one

C11H14O2 — CID 2752444

IUPAC1-(2-methylpenta-2,4-dienoxy)pent-3-yn-2-one
SMILESC=CC=C(C)COCC(=O)C#CC
InChIInChI=1S/C11H14O2/c1-4-6-10(3)8-13-9-11(12)7-5-2/h4,6H,1,8-9H2,2-3H3
InChIKeyYLEYOMRGDXMHSG-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.73
Rot. Bonds5

About 1-(2-methylpenta-2,4-dienoxy)pent-3-yn-2-one

1-(2-methylpenta-2,4-dienoxy)pent-3-yn-2-one (PubChem CID 2752444) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 1-(2-methylpenta-2,4-dienoxy)pent-3-yn-2-one.

Molecular Properties

Compound Name1-(2-methylpenta-2,4-dienoxy)pent-3-yn-2-one
PubChem CID2752444
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name1-(2-methylpenta-2,4-dienoxy)pent-3-yn-2-one
SMILESC=CC=C(C)COCC(=O)C#CC
InChIInChI=1S/C11H14O2/c1-4-6-10(3)8-13-9-11(12)7-5-2/h4,6H,1,8-9H2,2-3H3
InChIKeyYLEYOMRGDXMHSG-UHFFFAOYSA-N
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpenta-2,4-dienoxy)pent-3-yn-2-one?
The IUPAC name of 1-(2-methylpenta-2,4-dienoxy)pent-3-yn-2-one (CID 2752444) is 1-(2-methylpenta-2,4-dienoxy)pent-3-yn-2-one.
What is the SMILES notation for 1-(2-methylpenta-2,4-dienoxy)pent-3-yn-2-one?
The canonical SMILES for 1-(2-methylpenta-2,4-dienoxy)pent-3-yn-2-one is C=CC=C(C)COCC(=O)C#CC.
What is the InChIKey of 1-(2-methylpenta-2,4-dienoxy)pent-3-yn-2-one?
The InChIKey is YLEYOMRGDXMHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-4-6-10(3)8-13-9-11(12)7-5-2/h4,6H,1,8-9H2,2-3H3.
What are the key properties of 1-(2-methylpenta-2,4-dienoxy)pent-3-yn-2-one?
1-(2-methylpenta-2,4-dienoxy)pent-3-yn-2-one has a molecular weight of 178.23 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpenta-2,4-dienoxy)pent-3-yn-2-one is sourced from PubChem (CID 2752444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).