2-hydroxy-6-(4-methylpent-4-enyl)-2H-pyran-5-one

C11H16O3 — CID 71410670

IUPAC2-hydroxy-6-(4-methylpent-4-enyl)-2H-pyran-5-one
SMILESC=C(C)CCCC1OC(O)C=CC1=O
InChIInChI=1S/C11H16O3/c1-8(2)4-3-5-10-9(12)6-7-11(13)14-10/h6-7,10-11,13H,1,3-5H2,2H3
InChIKeyKKHVCWORDBOUKA-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.58
Rot. Bonds4

About 2-hydroxy-6-(4-methylpent-4-enyl)-2H-pyran-5-one

2-hydroxy-6-(4-methylpent-4-enyl)-2H-pyran-5-one (PubChem CID 71410670) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-hydroxy-6-(4-methylpent-4-enyl)-2H-pyran-5-one.

Molecular Properties

Compound Name2-hydroxy-6-(4-methylpent-4-enyl)-2H-pyran-5-one
PubChem CID71410670
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name2-hydroxy-6-(4-methylpent-4-enyl)-2H-pyran-5-one
SMILESC=C(C)CCCC1OC(O)C=CC1=O
InChIInChI=1S/C11H16O3/c1-8(2)4-3-5-10-9(12)6-7-11(13)14-10/h6-7,10-11,13H,1,3-5H2,2H3
InChIKeyKKHVCWORDBOUKA-UHFFFAOYSA-N
XLogP1.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-hydroxy-6-(4-methylpent-4-enyl)-2H-pyran-5-one?
The IUPAC name of 2-hydroxy-6-(4-methylpent-4-enyl)-2H-pyran-5-one (CID 71410670) is 2-hydroxy-6-(4-methylpent-4-enyl)-2H-pyran-5-one.
What is the SMILES notation for 2-hydroxy-6-(4-methylpent-4-enyl)-2H-pyran-5-one?
The canonical SMILES for 2-hydroxy-6-(4-methylpent-4-enyl)-2H-pyran-5-one is C=C(C)CCCC1OC(O)C=CC1=O.
What is the InChIKey of 2-hydroxy-6-(4-methylpent-4-enyl)-2H-pyran-5-one?
The InChIKey is KKHVCWORDBOUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-8(2)4-3-5-10-9(12)6-7-11(13)14-10/h6-7,10-11,13H,1,3-5H2,2H3.
What are the key properties of 2-hydroxy-6-(4-methylpent-4-enyl)-2H-pyran-5-one?
2-hydroxy-6-(4-methylpent-4-enyl)-2H-pyran-5-one has a molecular weight of 196.25 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-(4-methylpent-4-enyl)-2H-pyran-5-one is sourced from PubChem (CID 71410670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).