6,6-bis(but-3-enyl)-2-hydroxy-2H-pyran-5-one

C13H18O3 — CID 101465602

IUPAC6,6-bis(but-3-enyl)-2-hydroxy-2H-pyran-5-one
SMILESC=CCCC1(CCC=C)OC(O)C=CC1=O
InChIInChI=1S/C13H18O3/c1-3-5-9-13(10-6-4-2)11(14)7-8-12(15)16-13/h3-4,7-8,12,15H,1-2,5-6,9-10H2
InChIKeyHXFXZCDBAAGDDZ-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.13
Rot. Bonds6

About 6,6-bis(but-3-enyl)-2-hydroxy-2H-pyran-5-one

6,6-bis(but-3-enyl)-2-hydroxy-2H-pyran-5-one (PubChem CID 101465602) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 6,6-bis(but-3-enyl)-2-hydroxy-2H-pyran-5-one.

Molecular Properties

Compound Name6,6-bis(but-3-enyl)-2-hydroxy-2H-pyran-5-one
PubChem CID101465602
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name6,6-bis(but-3-enyl)-2-hydroxy-2H-pyran-5-one
SMILESC=CCCC1(CCC=C)OC(O)C=CC1=O
InChIInChI=1S/C13H18O3/c1-3-5-9-13(10-6-4-2)11(14)7-8-12(15)16-13/h3-4,7-8,12,15H,1-2,5-6,9-10H2
InChIKeyHXFXZCDBAAGDDZ-UHFFFAOYSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-6-propan-2-yl-2H-pyran-5-one
CID 14041217
6-cyclohexyl-2-hydroxy-2H-pyran-5-one
CID 14641213
2-hydroxy-6-propyl-2H-pyran-5-one
CID 130030816
2-Hydroxy-1-oxaspiro[5.5]undec-3-en-5-one
CID 11052277
(6S)-2-hydroxy-6-propan-2-yl-2H-pyran-5-one
CID 14041218
6-butyl-2-hydroxy-2H-pyran-5-one
CID 14641211
7-Hydroxy-6-oxaspiro[4.5]dec-8-en-10-one
CID 53391906
(2R)-2-hydroxy-1-oxaspiro[5.5]undec-3-en-5-one
CID 129364170
2-hydroxy-6-(2-methylpropyl)-2H-pyran-5-one
CID 130036311
(6S)-6-but-3-enyl-2-hydroxy-2H-pyran-5-one
CID 130629345
2-hydroxy-6,6-dipropyl-2H-pyran-5-one
CID 164676540
6-Hydroxy-6-methyl-2-(2-methylpropyl)pyran-3-one
CID 164676822

Frequently Asked Questions

What is the IUPAC name of 6,6-bis(but-3-enyl)-2-hydroxy-2H-pyran-5-one?
The IUPAC name of 6,6-bis(but-3-enyl)-2-hydroxy-2H-pyran-5-one (CID 101465602) is 6,6-bis(but-3-enyl)-2-hydroxy-2H-pyran-5-one.
What is the SMILES notation for 6,6-bis(but-3-enyl)-2-hydroxy-2H-pyran-5-one?
The canonical SMILES for 6,6-bis(but-3-enyl)-2-hydroxy-2H-pyran-5-one is C=CCCC1(CCC=C)OC(O)C=CC1=O.
What is the InChIKey of 6,6-bis(but-3-enyl)-2-hydroxy-2H-pyran-5-one?
The InChIKey is HXFXZCDBAAGDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-5-9-13(10-6-4-2)11(14)7-8-12(15)16-13/h3-4,7-8,12,15H,1-2,5-6,9-10H2.
What are the key properties of 6,6-bis(but-3-enyl)-2-hydroxy-2H-pyran-5-one?
6,6-bis(but-3-enyl)-2-hydroxy-2H-pyran-5-one has a molecular weight of 222.28 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-bis(but-3-enyl)-2-hydroxy-2H-pyran-5-one is sourced from PubChem (CID 101465602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).