6-but-3-enyl-2-hydroxy-6-prop-2-enyl-2H-pyran-5-one

C12H16O3 — CID 101465601

IUPAC6-but-3-enyl-2-hydroxy-6-prop-2-enyl-2H-pyran-5-one
SMILESC=CCCC1(CC=C)OC(O)C=CC1=O
InChIInChI=1S/C12H16O3/c1-3-5-9-12(8-4-2)10(13)6-7-11(14)15-12/h3-4,6-7,11,14H,1-2,5,8-9H2
InChIKeyARGGHXQTJOOAEL-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.74
Rot. Bonds5

About 6-but-3-enyl-2-hydroxy-6-prop-2-enyl-2H-pyran-5-one

6-but-3-enyl-2-hydroxy-6-prop-2-enyl-2H-pyran-5-one (PubChem CID 101465601) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 6-but-3-enyl-2-hydroxy-6-prop-2-enyl-2H-pyran-5-one.

Molecular Properties

Compound Name6-but-3-enyl-2-hydroxy-6-prop-2-enyl-2H-pyran-5-one
PubChem CID101465601
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name6-but-3-enyl-2-hydroxy-6-prop-2-enyl-2H-pyran-5-one
SMILESC=CCCC1(CC=C)OC(O)C=CC1=O
InChIInChI=1S/C12H16O3/c1-3-5-9-12(8-4-2)10(13)6-7-11(14)15-12/h3-4,6-7,11,14H,1-2,5,8-9H2
InChIKeyARGGHXQTJOOAEL-UHFFFAOYSA-N
XLogP1.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.74
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

6-Hydroxy-2,2-dimethyl-2H-pyran-3(6H)-one
CID 13929384
2-hydroxy-6-propan-2-yl-2H-pyran-5-one
CID 14041217
2-hydroxy-6-propyl-2H-pyran-5-one
CID 130030816
2-Hydroxy-1,9-dioxaspiro[5.5]undec-3-en-5-one
CID 164038301
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
2-tert-Butyl-6-hydroxy-2H-pyran-3(6H)-one
CID 14041220
(6R)-2-hydroxy-6-prop-2-enyl-2H-pyran-5-one
CID 45083084
7-Hydroxy-6-oxaspiro[4.5]dec-8-en-10-one
CID 53391906
2-hydroxy-6-prop-2-enyl-2H-pyran-5-one
CID 71439059
(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

Frequently Asked Questions

What is the IUPAC name of 6-but-3-enyl-2-hydroxy-6-prop-2-enyl-2H-pyran-5-one?
The IUPAC name of 6-but-3-enyl-2-hydroxy-6-prop-2-enyl-2H-pyran-5-one (CID 101465601) is 6-but-3-enyl-2-hydroxy-6-prop-2-enyl-2H-pyran-5-one.
What is the SMILES notation for 6-but-3-enyl-2-hydroxy-6-prop-2-enyl-2H-pyran-5-one?
The canonical SMILES for 6-but-3-enyl-2-hydroxy-6-prop-2-enyl-2H-pyran-5-one is C=CCCC1(CC=C)OC(O)C=CC1=O.
What is the InChIKey of 6-but-3-enyl-2-hydroxy-6-prop-2-enyl-2H-pyran-5-one?
The InChIKey is ARGGHXQTJOOAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-3-5-9-12(8-4-2)10(13)6-7-11(14)15-12/h3-4,6-7,11,14H,1-2,5,8-9H2.
What are the key properties of 6-but-3-enyl-2-hydroxy-6-prop-2-enyl-2H-pyran-5-one?
6-but-3-enyl-2-hydroxy-6-prop-2-enyl-2H-pyran-5-one has a molecular weight of 208.26 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-enyl-2-hydroxy-6-prop-2-enyl-2H-pyran-5-one is sourced from PubChem (CID 101465601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).