6-but-3-enyl-2-hydroxy-6-pent-4-enyl-2H-pyran-5-one

C14H20O3 — CID 101465604

IUPAC6-but-3-enyl-2-hydroxy-6-pent-4-enyl-2H-pyran-5-one
SMILESC=CCCCC1(CCC=C)OC(O)C=CC1=O
InChIInChI=1S/C14H20O3/c1-3-5-7-11-14(10-6-4-2)12(15)8-9-13(16)17-14/h3-4,8-9,13,16H,1-2,5-7,10-11H2
InChIKeyOYDUGFLSBIBMCD-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.52
Rot. Bonds7

About 6-but-3-enyl-2-hydroxy-6-pent-4-enyl-2H-pyran-5-one

6-but-3-enyl-2-hydroxy-6-pent-4-enyl-2H-pyran-5-one (PubChem CID 101465604) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 6-but-3-enyl-2-hydroxy-6-pent-4-enyl-2H-pyran-5-one.

Molecular Properties

Compound Name6-but-3-enyl-2-hydroxy-6-pent-4-enyl-2H-pyran-5-one
PubChem CID101465604
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name6-but-3-enyl-2-hydroxy-6-pent-4-enyl-2H-pyran-5-one
SMILESC=CCCCC1(CCC=C)OC(O)C=CC1=O
InChIInChI=1S/C14H20O3/c1-3-5-7-11-14(10-6-4-2)12(15)8-9-13(16)17-14/h3-4,8-9,13,16H,1-2,5-7,10-11H2
InChIKeyOYDUGFLSBIBMCD-UHFFFAOYSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-6,6-bis(pent-4-enyl)-2H-pyran-5-one
CID 101465605
(4S)-4-methyl-4-pent-4-enylcyclopent-2-en-1-one
CID 42643548
(2R,6R)-6-[4-(4-chlorophenyl)phenyl]-2-hydroxy-6-methyl-2H-pyran-5-one
CID 125486270
(1S,2S,6R,7R)-1-hex-5-enyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 45141270
(2S,3S)-2-[(1S)-1-hydroxyundec-10-enyl]-1,4-dioxaspiro[2.4]hept-6-en-5-one
CID 132606212
trans-(2S,3R)-3-hydroxy-2-pent-4-enyl-2-(2-trimethylsilylethynyl)cyclopentan-1-one
CID 53382000
(2R,5S,6R)-2-but-3-enyl-4,5-dimethyl-6-phenyl-2-prop-2-enylmorpholin-3-one
CID 23649698
4-[(4R,5R)-2-but-3-enyl-4,5-diphenyl-1,3-dioxolan-2-yl]butanoic acid
CID 135041778
2-but-3-enyl-3-hydroxy-2-methylcyclopentan-1-one
CID 85299271
(3aR,4R,7S,7aS)-7-but-3-enyl-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 102171451
1-pent-4-enylpyrrole-2,5-dione
CID 15519463
12-hydroxy-N-[(2R,3S,5S,9R,10S)-2,9,10-trihydroxy-6-oxo-1-oxaspiro[4.5]dec-7-en-3-yl]dodec-2-enamide
CID 162860342

Frequently Asked Questions

What is the IUPAC name of 6-but-3-enyl-2-hydroxy-6-pent-4-enyl-2H-pyran-5-one?
The IUPAC name of 6-but-3-enyl-2-hydroxy-6-pent-4-enyl-2H-pyran-5-one (CID 101465604) is 6-but-3-enyl-2-hydroxy-6-pent-4-enyl-2H-pyran-5-one.
What is the SMILES notation for 6-but-3-enyl-2-hydroxy-6-pent-4-enyl-2H-pyran-5-one?
The canonical SMILES for 6-but-3-enyl-2-hydroxy-6-pent-4-enyl-2H-pyran-5-one is C=CCCCC1(CCC=C)OC(O)C=CC1=O.
What is the InChIKey of 6-but-3-enyl-2-hydroxy-6-pent-4-enyl-2H-pyran-5-one?
The InChIKey is OYDUGFLSBIBMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-5-7-11-14(10-6-4-2)12(15)8-9-13(16)17-14/h3-4,8-9,13,16H,1-2,5-7,10-11H2.
What are the key properties of 6-but-3-enyl-2-hydroxy-6-pent-4-enyl-2H-pyran-5-one?
6-but-3-enyl-2-hydroxy-6-pent-4-enyl-2H-pyran-5-one has a molecular weight of 236.31 g/mol, XLogP of 2.52, 7 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-pent-4-enyl-2H-pyran-5-one is sourced from PubChem (CID 101465604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).