5-(2-ethylidenehex-5-enoxy)-2-(hydroxymethyl)pyran-4-one

C14H18O4 — CID 85389882

IUPAC5-(2-ethylidenehex-5-enoxy)-2-(hydroxymethyl)pyran-4-one
SMILESC=CCCC(=CC)COc1coc(CO)cc1=O
InChIInChI=1S/C14H18O4/c1-3-5-6-11(4-2)9-18-14-10-17-12(8-15)7-13(14)16/h3-4,7,10,15H,1,5-6,8-9H2,2H3
InChIKeyAPPKIKPGXLQMBP-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.42
Rot. Bonds7

About 5-(2-ethylidenehex-5-enoxy)-2-(hydroxymethyl)pyran-4-one

5-(2-ethylidenehex-5-enoxy)-2-(hydroxymethyl)pyran-4-one (PubChem CID 85389882) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 5-(2-ethylidenehex-5-enoxy)-2-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name5-(2-ethylidenehex-5-enoxy)-2-(hydroxymethyl)pyran-4-one
PubChem CID85389882
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name5-(2-ethylidenehex-5-enoxy)-2-(hydroxymethyl)pyran-4-one
SMILESC=CCCC(=CC)COc1coc(CO)cc1=O
InChIInChI=1S/C14H18O4/c1-3-5-6-11(4-2)9-18-14-10-17-12(8-15)7-13(14)16/h3-4,7,10,15H,1,5-6,8-9H2,2H3
InChIKeyAPPKIKPGXLQMBP-UHFFFAOYSA-N
XLogP2.42
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylidenehex-5-enoxy)-2-(hydroxymethyl)pyran-4-one?
The IUPAC name of 5-(2-ethylidenehex-5-enoxy)-2-(hydroxymethyl)pyran-4-one (CID 85389882) is 5-(2-ethylidenehex-5-enoxy)-2-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 5-(2-ethylidenehex-5-enoxy)-2-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 5-(2-ethylidenehex-5-enoxy)-2-(hydroxymethyl)pyran-4-one is C=CCCC(=CC)COc1coc(CO)cc1=O.
What is the InChIKey of 5-(2-ethylidenehex-5-enoxy)-2-(hydroxymethyl)pyran-4-one?
The InChIKey is APPKIKPGXLQMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-5-6-11(4-2)9-18-14-10-17-12(8-15)7-13(14)16/h3-4,7,10,15H,1,5-6,8-9H2,2H3.
What are the key properties of 5-(2-ethylidenehex-5-enoxy)-2-(hydroxymethyl)pyran-4-one?
5-(2-ethylidenehex-5-enoxy)-2-(hydroxymethyl)pyran-4-one has a molecular weight of 250.29 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylidenehex-5-enoxy)-2-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 85389882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).